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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:16:52 UTC

Update Date

2022-03-07 02:52:04 UTC

HMDB ID

HMDB0015681

Secondary Accession Numbers

HMDB15681

Metabolite Identification

Common Name

Plerixafor

Description

Plerixafor, also known as mozobil or rpa bicyclam, belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine. Plerixafor is a drug which is used in combination with granulocyte-colony stimulating factor (g-csf, filgrastim) to mobilize hematopoietic stem cells to the peripheral blood for collection and subsequent autologous transplantation in patients with non-hodgkin’s lymphoma (nhl) and multiple myeloma (mm). Plerixafor is a very strong basic compound (based on its pKa). Plerixafor inhibits the CXCR4 chemokine receptors on CD34+ cells and reversibly blocks binding of the ligand, stromal cell-derived factor-1-alpha (SDF-1α). Filgrastim, a granulocyte-colony stimulating factor, is added to enhance CD34+ cell mobilization, thus increasing the yield of stem cells- an important determinant of graft adequacy. Blood levels of CD34+ cells peaked at 9 hours after administration of 0.24 mg/kg plerixafor in healthy subjects. In patients that have non-Hodgkin’s lymphoma or multiple myeloma, blood levels of CD34+ peaked at 6 hours.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI

  Mrv0541 02241214202D          

 36 38  0  0  0  0            999 V2000
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  1 14  1  0  0  0  0
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 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
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 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 23 36  1  0  0  0  0
M  END

HMDB0015681
     RDKit          3D
Plerixafor
 90 92  0  0  0  0  0  0  0  0999 V2000
    0.3182   -1.0877   -1.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0059   -0.7598   -2.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.0009    1.0078    0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038   -0.8688   -1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  2  0
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 21  1  1  0
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 18  5  1  0
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 35 87  1  0
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 36 89  1  0
 36 90  1  0
M  END

  Mrv0541 02241214202D          

 36 38  0  0  0  0            999 V2000
   -3.5724    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.6500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289    1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -3.5724   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.4289   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
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  1 14  1  0  0  0  0
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 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 23 36  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0015681

> <DATABASE_NAME>
hmdb

> <SMILES>
C(N1CCCNCCNCCCNCC1)C1=CC=C(CN2CCCNCCNCCCNCC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2

> <INCHI_KEY>
YIQPUIGJQJDJOS-UHFFFAOYSA-N

> <FORMULA>
C28H54N8

> <MOLECULAR_WEIGHT>
502.782

> <EXACT_MASS>
502.447143768

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
60.50831294829685

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-{[4-(1,4,8,11-tetraazacyclotetradecan-1-ylmethyl)phenyl]methyl}-1,4,8,11-tetraazacyclotetradecane

> <ALOGPS_LOGP>
0.62

> <JCHEM_LOGP>
-0.4335920706666668

> <ALOGPS_LOGS>
-4.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
4

> <JCHEM_PKA_STRONGEST_BASIC>
10.540431521398027

> <JCHEM_POLAR_SURFACE_AREA>
78.66

> <JCHEM_REFRACTIVITY>
155.01339999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.72e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
plerixafor

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0015681
     RDKit          3D
Plerixafor
 90 92  0  0  0  0  0  0  0  0999 V2000
    0.3182   -1.0877   -1.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.6553    0.2106   -1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657    0.4801   -1.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8298    1.1449   -0.7398 N   0  0  0  0  0  0  0  0  0  0  0  0
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    2.9038   -0.8688   -1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.7776    1.6452   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    2.0874   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
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    7.4431    3.3445    0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
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    9.6109    1.5966    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3369   -2.3467    2.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0
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 36 90  1  0
M  END

HEADER    PROTEIN                                 24-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   24-FEB-12         0                                  
HETATM    1  C   UNK     0      -6.668   0.770   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      -8.002   1.540   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0      -8.002   3.080   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0      -6.668   3.850   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      -5.335   3.080   0.000  0.00  0.00           C+0
HETATM    6  N   UNK     0      -4.001   3.850   0.000  0.00  0.00           N+0
HETATM    7  C   UNK     0      -2.667   3.080   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      -2.667   1.540   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      -1.334   0.770   0.000  0.00  0.00           C+0
HETATM   10  N   UNK     0      -1.334  -0.770   0.000  0.00  0.00           N+0
HETATM   11  C   UNK     0      -2.667  -1.540   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      -4.001  -0.770   0.000  0.00  0.00           C+0
HETATM   13  N   UNK     0      -5.335  -1.540   0.000  0.00  0.00           N+0
HETATM   14  C   UNK     0      -6.668  -0.770   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0       0.000  -1.540   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       0.000  -3.080   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       0.000  -6.160   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      -1.334  -5.390   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      -1.334  -3.850   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       0.000  -7.700   0.000  0.00  0.00           C+0
HETATM   23  N   UNK     0      -1.334  -8.470   0.000  0.00  0.00           N+0
HETATM   24  C   UNK     0       0.000  -9.240   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       0.000 -10.780   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -1.334 -11.550   0.000  0.00  0.00           C+0
HETATM   27  N   UNK     0      -2.667 -10.780   0.000  0.00  0.00           N+0
HETATM   28  C   UNK     0      -4.001 -11.550   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0      -5.335 -10.780   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0      -5.335  -9.240   0.000  0.00  0.00           N+0
HETATM   31  C   UNK     0      -6.668  -8.470   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      -6.668  -6.930   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0      -5.335  -6.160   0.000  0.00  0.00           C+0
HETATM   34  N   UNK     0      -4.001  -6.930   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0      -2.667  -6.160   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0      -1.334  -6.930   0.000  0.00  0.00           C+0
CONECT    1    2   14                                                       
CONECT    2    1    3                                                       
CONECT    3    2    4                                                       
CONECT    4    3    5                                                       
CONECT    5    4    6                                                       
CONECT    6    5    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14                                                       
CONECT   14   13    1                                                       
CONECT   15   10   16                                                       
CONECT   16   15   17   21                                                  
CONECT   17   16   18                                                       
CONECT   18   17   19                                                       
CONECT   19   18   20   22                                                  
CONECT   20   19   21                                                       
CONECT   21   20   16                                                       
CONECT   22   19   23                                                       
CONECT   23   22   24   36                                                  
CONECT   24   23   25                                                       
CONECT   25   24   26                                                       
CONECT   26   25   27                                                       
CONECT   27   26   28                                                       
CONECT   28   27   29                                                       
CONECT   29   28   30                                                       
CONECT   30   29   31                                                       
CONECT   31   30   32                                                       
CONECT   32   31   33                                                       
CONECT   33   32   34                                                       
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   23                                                       
MASTER        0    0    0    0    0    0    0    0   36    0   76    0
END

COMPND    HMDB0015681
HETATM    1  C1  UNL     1       0.318  -1.088  -1.959  1.00  0.00           C  
HETATM    2  C2  UNL     1      -1.006  -0.760  -2.164  1.00  0.00           C  
HETATM    3  C3  UNL     1      -1.655   0.211  -1.405  1.00  0.00           C  
HETATM    4  C4  UNL     1      -3.066   0.480  -1.719  1.00  0.00           C  
HETATM    5  N1  UNL     1      -3.830   1.145  -0.740  1.00  0.00           N  
HETATM    6  C5  UNL     1      -4.033   0.550   0.515  1.00  0.00           C  
HETATM    7  C6  UNL     1      -3.695  -0.903   0.637  1.00  0.00           C  
HETATM    8  C7  UNL     1      -4.979  -1.688   0.885  1.00  0.00           C  
HETATM    9  N2  UNL     1      -5.396  -1.652   2.253  1.00  0.00           N  
HETATM   10  C8  UNL     1      -6.679  -1.055   2.486  1.00  0.00           C  
HETATM   11  C9  UNL     1      -7.705  -1.395   1.441  1.00  0.00           C  
HETATM   12  N3  UNL     1      -7.859  -0.207   0.586  1.00  0.00           N  
HETATM   13  C10 UNL     1      -8.671  -0.496  -0.554  1.00  0.00           C  
HETATM   14  C11 UNL     1      -8.127  -0.027  -1.858  1.00  0.00           C  
HETATM   15  C12 UNL     1      -6.876   0.818  -1.736  1.00  0.00           C  
HETATM   16  N4  UNL     1      -6.926   1.580  -0.520  1.00  0.00           N  
HETATM   17  C13 UNL     1      -5.858   2.502  -0.341  1.00  0.00           C  
HETATM   18  C14 UNL     1      -4.628   2.232  -1.133  1.00  0.00           C  
HETATM   19  C15 UNL     1      -0.911   0.824  -0.442  1.00  0.00           C  
HETATM   20  C16 UNL     1       0.424   0.509  -0.218  1.00  0.00           C  
HETATM   21  C17 UNL     1       1.055  -0.438  -0.960  1.00  0.00           C  
HETATM   22  C18 UNL     1       2.442  -0.841  -0.806  1.00  0.00           C  
HETATM   23  N5  UNL     1       3.264  -0.121   0.059  1.00  0.00           N  
HETATM   24  C19 UNL     1       3.502   1.246  -0.156  1.00  0.00           C  
HETATM   25  C20 UNL     1       4.884   1.403  -0.759  1.00  0.00           C  
HETATM   26  C21 UNL     1       5.828   2.069   0.235  1.00  0.00           C  
HETATM   27  N6  UNL     1       6.973   2.614  -0.435  1.00  0.00           N  
HETATM   28  C22 UNL     1       7.844   1.593  -0.926  1.00  0.00           C  
HETATM   29  C23 UNL     1       8.665   1.001   0.184  1.00  0.00           C  
HETATM   30  N7  UNL     1       8.928  -0.398  -0.062  1.00  0.00           N  
HETATM   31  C24 UNL     1       9.102  -1.178   1.130  1.00  0.00           C  
HETATM   32  C25 UNL     1       8.010  -2.247   1.280  1.00  0.00           C  
HETATM   33  C26 UNL     1       6.714  -1.483   1.439  1.00  0.00           C  
HETATM   34  N8  UNL     1       5.575  -2.305   1.697  1.00  0.00           N  
HETATM   35  C27 UNL     1       4.451  -2.027   0.848  1.00  0.00           C  
HETATM   36  C28 UNL     1       3.729  -0.731   1.239  1.00  0.00           C  
HETATM   37  H1  UNL     1       0.772  -1.859  -2.588  1.00  0.00           H  
HETATM   38  H2  UNL     1      -1.555  -1.274  -2.940  1.00  0.00           H  
HETATM   39  H3  UNL     1      -3.039   1.166  -2.621  1.00  0.00           H  
HETATM   40  H4  UNL     1      -3.578  -0.439  -2.141  1.00  0.00           H  
HETATM   41  H5  UNL     1      -3.393   1.101   1.271  1.00  0.00           H  
HETATM   42  H6  UNL     1      -5.062   0.687   0.934  1.00  0.00           H  
HETATM   43  H7  UNL     1      -3.113  -1.329  -0.190  1.00  0.00           H  
HETATM   44  H8  UNL     1      -3.074  -1.092   1.561  1.00  0.00           H  
HETATM   45  H9  UNL     1      -4.804  -2.760   0.573  1.00  0.00           H  
HETATM   46  H10 UNL     1      -5.803  -1.340   0.229  1.00  0.00           H  
HETATM   47  H11 UNL     1      -4.686  -1.116   2.801  1.00  0.00           H  
HETATM   48  H12 UNL     1      -7.026  -1.438   3.490  1.00  0.00           H  
HETATM   49  H13 UNL     1      -6.621   0.061   2.644  1.00  0.00           H  
HETATM   50  H14 UNL     1      -8.677  -1.537   1.958  1.00  0.00           H  
HETATM   51  H15 UNL     1      -7.486  -2.297   0.868  1.00  0.00           H  
HETATM   52  H16 UNL     1      -8.327   0.503   1.207  1.00  0.00           H  
HETATM   53  H17 UNL     1      -9.689  -0.059  -0.411  1.00  0.00           H  
HETATM   54  H18 UNL     1      -8.848  -1.609  -0.589  1.00  0.00           H  
HETATM   55  H19 UNL     1      -8.903   0.523  -2.468  1.00  0.00           H  
HETATM   56  H20 UNL     1      -7.842  -0.913  -2.494  1.00  0.00           H  
HETATM   57  H21 UNL     1      -6.831   1.447  -2.646  1.00  0.00           H  
HETATM   58  H22 UNL     1      -6.022   0.115  -1.662  1.00  0.00           H  
HETATM   59  H23 UNL     1      -7.857   2.088  -0.528  1.00  0.00           H  
HETATM   60  H24 UNL     1      -5.556   2.652   0.718  1.00  0.00           H  
HETATM   61  H25 UNL     1      -6.235   3.518  -0.665  1.00  0.00           H  
HETATM   62  H26 UNL     1      -3.996   3.168  -1.079  1.00  0.00           H  
HETATM   63  H27 UNL     1      -4.848   2.133  -2.235  1.00  0.00           H  
HETATM   64  H28 UNL     1      -1.349   1.575   0.166  1.00  0.00           H  
HETATM   65  H29 UNL     1       1.001   1.008   0.555  1.00  0.00           H  
HETATM   66  H30 UNL     1       2.904  -0.869  -1.827  1.00  0.00           H  
HETATM   67  H31 UNL     1       2.445  -1.918  -0.480  1.00  0.00           H  
HETATM   68  H32 UNL     1       3.492   1.875   0.770  1.00  0.00           H  
HETATM   69  H33 UNL     1       2.778   1.645  -0.911  1.00  0.00           H  
HETATM   70  H34 UNL     1       4.845   2.087  -1.627  1.00  0.00           H  
HETATM   71  H35 UNL     1       5.305   0.418  -1.066  1.00  0.00           H  
HETATM   72  H36 UNL     1       6.162   1.321   0.981  1.00  0.00           H  
HETATM   73  H37 UNL     1       5.286   2.842   0.831  1.00  0.00           H  
HETATM   74  H38 UNL     1       7.443   3.345   0.121  1.00  0.00           H  
HETATM   75  H39 UNL     1       7.272   0.776  -1.399  1.00  0.00           H  
HETATM   76  H40 UNL     1       8.472   2.027  -1.733  1.00  0.00           H  
HETATM   77  H41 UNL     1       9.611   1.597   0.244  1.00  0.00           H  
HETATM   78  H42 UNL     1       8.178   1.114   1.172  1.00  0.00           H  
HETATM   79  H43 UNL     1       8.324  -0.823  -0.775  1.00  0.00           H  
HETATM   80  H44 UNL     1       9.060  -0.530   2.048  1.00  0.00           H  
HETATM   81  H45 UNL     1      10.106  -1.679   1.043  1.00  0.00           H  
HETATM   82  H46 UNL     1       8.268  -2.870   2.137  1.00  0.00           H  
HETATM   83  H47 UNL     1       8.036  -2.816   0.328  1.00  0.00           H  
HETATM   84  H48 UNL     1       6.537  -0.986   0.443  1.00  0.00           H  
HETATM   85  H49 UNL     1       6.799  -0.663   2.163  1.00  0.00           H  
HETATM   86  H50 UNL     1       5.337  -2.347   2.706  1.00  0.00           H  
HETATM   87  H51 UNL     1       4.863  -1.934  -0.199  1.00  0.00           H  
HETATM   88  H52 UNL     1       3.774  -2.887   0.840  1.00  0.00           H  
HETATM   89  H53 UNL     1       4.418  -0.100   1.815  1.00  0.00           H  
HETATM   90  H54 UNL     1       2.929  -1.049   1.944  1.00  0.00           H  
CONECT    1    2    2   21   37
CONECT    2    3   38
CONECT    3    4   19   19
CONECT    4    5   39   40
CONECT    5    6   18
CONECT    6    7   41   42
CONECT    7    8   43   44
CONECT    8    9   45   46
CONECT    9   10   47
CONECT   10   11   48   49
CONECT   11   12   50   51
CONECT   12   13   52
CONECT   13   14   53   54
CONECT   14   15   55   56
CONECT   15   16   57   58
CONECT   16   17   59
CONECT   17   18   60   61
CONECT   18   62   63
CONECT   19   20   64
CONECT   20   21   21   65
CONECT   21   22
CONECT   22   23   66   67
CONECT   23   24   36
CONECT   24   25   68   69
CONECT   25   26   70   71
CONECT   26   27   72   73
CONECT   27   28   74
CONECT   28   29   75   76
CONECT   29   30   77   78
CONECT   30   31   79
CONECT   31   32   80   81
CONECT   32   33   82   83
CONECT   33   34   84   85
CONECT   34   35   86
CONECT   35   36   87   88
CONECT   36   89   90
END

HMDB0015681
     RDKit          3D
Plerixafor
 90 92  0  0  0  0  0  0  0  0999 V2000
    0.3182   -1.0877   -1.9585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0059   -0.7598   -2.1644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6553    0.2106   -1.4053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0657    0.4801   -1.7194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8298    1.1449   -0.7398 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0330    0.5499    0.5154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6955   -0.9031    0.6371 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9794   -1.6880    0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3960   -1.6520    2.2527 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6786   -1.0548    2.4858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7055   -1.3945    1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8594   -0.2074    0.5858 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6715   -0.4957   -0.5544 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1266   -0.0269   -1.8578 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8757    0.8180   -1.7358 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.9263    1.5799   -0.5201 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8576    2.5021   -0.3410 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6283    2.2323   -1.1326 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9112    0.8245   -0.4418 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4236    0.5093   -0.2177 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0548   -0.4381   -0.9602 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4422   -0.8406   -0.8058 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2640   -0.1209    0.0592 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5017    1.2461   -0.1564 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8842    1.4028   -0.7590 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8279    2.0690    0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9726    2.6135   -0.4353 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8438    1.5931   -0.9258 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6645    1.0011    0.1835 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9278   -0.3980   -0.0620 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1021   -1.1781    1.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0102   -2.2475    1.2795 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7139   -1.4827    1.4390 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5749   -2.3047    1.6966 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4509   -2.0269    0.8483 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7287   -0.7314    1.2388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7715   -1.8587   -2.5881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5550   -1.2737   -2.9398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0394    1.1664   -2.6210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5779   -0.4385   -2.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3926    1.1005    1.2711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0616    0.6874    0.9337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1132   -1.3290   -0.1904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0735   -1.0921    1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8039   -2.7599    0.5726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8028   -1.3398    0.2291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6859   -1.1156    2.8013 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0263   -1.4379    3.4904 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6211    0.0609    2.6439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6771   -1.5372    1.9582 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4865   -2.2967    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3267    0.5034    1.2075 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.6893   -0.0589   -0.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.8480   -1.6094   -0.5890 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9034    0.5229   -2.4675 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8425   -0.9132   -2.4945 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8312    1.4469   -2.6456 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0220    0.1146   -1.6624 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8572    2.0882   -0.5280 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5556    2.6523    0.7184 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2349    3.5184   -0.6654 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9957    3.1685   -1.0786 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8476    2.1333   -2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3492    1.5746    0.1657 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0009    1.0078    0.5552 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9038   -0.8688   -1.8272 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4452   -1.9177   -0.4801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4923    1.8754    0.7700 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7776    1.6452   -0.9111 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8452    2.0874   -1.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3046    0.4181   -1.0661 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1615    1.3212    0.9809 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2861    2.8422    0.8312 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4431    3.3445    0.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2717    0.7762   -1.3990 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4722    2.0269   -1.7335 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6109    1.5966    0.2443 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1782    1.1135    1.1717 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3245   -0.8226   -0.7752 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0605   -0.5302    2.0483 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1055   -1.6790    1.0428 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2678   -2.8700    2.1368 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0362   -2.8156    0.3280 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5373   -0.9862    0.4429 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7987   -0.6633    2.1635 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3369   -2.3467    2.7065 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8629   -1.9342   -0.1991 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7736   -2.8875    0.8404 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4176   -0.1002    1.8146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9292   -1.0494    1.9444 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 14 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
  3 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  1  0
 24 25  1  0
 25 26  1  0
 26 27  1  0
 27 28  1  0
 28 29  1  0
 29 30  1  0
 30 31  1  0
 31 32  1  0
 32 33  1  0
 33 34  1  0
 34 35  1  0
 35 36  1  0
 21  1  1  0
 36 23  1  0
 18  5  1  0
  1 37  1  0
  2 38  1  0
  4 39  1  0
  4 40  1  0
  6 41  1  0
  6 42  1  0
  7 43  1  0
  7 44  1  0
  8 45  1  0
  8 46  1  0
  9 47  1  0
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 34 86  1  0
 35 87  1  0
 35 88  1  0
 36 89  1  0
 36 90  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
Mozobil	Kegg
AMD3100	HMDB
1,1'-(1,4-Phenylenebis-(methylene))-bis-1,4,8,11-tetraazacyclotetradecane octahydrochloride dihydrate	HMDB
RPA bicyclam	HMDB
Bicyclam	HMDB
Plerixafor hydrochloride	HMDB
1,1'-(1,4-Phenylenebis(methylene))bis(1,4,8,11-tetraazacyclotetradecane)octahydrochloride dihydrate	HMDB
Mezobil	HMDB
Plerixafor octahydrochloride	MeSH

Chemical Formula

C₂₈H₅₄N₈

Average Molecular Weight

502.782

Monoisotopic Molecular Weight

502.447143768

IUPAC Name

1-{[4-(1,4,8,11-tetraazacyclotetradecan-1-ylmethyl)phenyl]methyl}-1,4,8,11-tetraazacyclotetradecane

Traditional Name

plerixafor

CAS Registry Number

110078-46-1

SMILES

C(N1CCCNCCNCCCNCC1)C1=CC=C(CN2CCCNCCNCCCNCC2)C=C1

InChI Identifier

InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2

InChI Key

YIQPUIGJQJDJOS-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as phenylmethylamines. Phenylmethylamines are compounds containing a phenylmethtylamine moiety, which consists of a phenyl group substituted by an methanamine.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylmethylamines

Direct Parent

Phenylmethylamines

Alternative Parents

Substituents

Phenylmethylamine
Benzylamine
Aralkylamine
Tertiary aliphatic amine
Tertiary amine
Azacycle
Organoheterocyclic compound
Secondary amine
Secondary aliphatic amine
Organic nitrogen compound
Organopnictogen compound
Hydrocarbon derivative
Organonitrogen compound
Amine
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 21059682)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Membrane (HMDB: HMDB0015681)

Source

Exogenous

Exogenous (HMDB: HMDB0015681)

Process

Not Available

Role

Not Available

Physical Properties

State

Solid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	0.047 g/L	ALOGPS
logP	0.62	ALOGPS
logP	-0.43	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Basic)	10.54	ChemAxon
Physiological Charge	4	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	6	ChemAxon
Polar Surface Area	78.66 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	155.01 m³·mol⁻¹	ChemAxon
Polarizability	60.51 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	219.29	31661259
DarkChem	[M-H]-	214.244	31661259
DeepCCS	[M+H]+	216.343	30932474
DeepCCS	[M-H]-	213.801	30932474
DeepCCS	[M-2H]-	247.843	30932474
DeepCCS	[M+Na]+	223.196	30932474
AllCCS	[M+H]+	224.9	32859911
AllCCS	[M+H-H2O]+	223.4	32859911
AllCCS	[M+NH4]+	226.2	32859911
AllCCS	[M+Na]+	226.6	32859911
AllCCS	[M-H]-	201.0	32859911
AllCCS	[M+Na-2H]-	203.8	32859911
AllCCS	[M+HCOO]-	206.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Plerixafor	C(N1CCCNCCNCCCNCC1)C1=CC=C(CN2CCCNCCNCCCNCC2)C=C1	3930.3	Standard polar	33892256
Plerixafor	C(N1CCCNCCNCCCNCC1)C1=CC=C(CN2CCCNCCNCCCNCC2)C=C1	4298.9	Standard non polar	33892256
Plerixafor	C(N1CCCNCCNCCCNCC1)C1=CC=C(CN2CCCNCCNCCCNCC2)C=C1	4303.1	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
Plerixafor,1TMS,isomer #1	C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCNCCCNCC1	4496.5	Semi standard non polar	33892256
Plerixafor,1TMS,isomer #1	C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCNCCCNCC1	4459.6	Standard non polar	33892256
Plerixafor,1TMS,isomer #1	C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCNCCCNCC1	7282.6	Standard polar	33892256
Plerixafor,1TMS,isomer #2	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCCNCC1	4474.6	Semi standard non polar	33892256
Plerixafor,1TMS,isomer #2	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCCNCC1	4460.4	Standard non polar	33892256
Plerixafor,1TMS,isomer #2	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCCNCC1	7274.1	Standard polar	33892256
Plerixafor,1TMS,isomer #3	C[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CC1	4463.8	Semi standard non polar	33892256
Plerixafor,1TMS,isomer #3	C[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CC1	4371.4	Standard non polar	33892256
Plerixafor,1TMS,isomer #3	C[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CC1	7389.9	Standard polar	33892256
Plerixafor,2TMS,isomer #1	C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCNCCCNCC3)C=C2)CCNCCCNCC1	4529.4	Semi standard non polar	33892256
Plerixafor,2TMS,isomer #1	C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCNCCCNCC3)C=C2)CCNCCCNCC1	4564.0	Standard non polar	33892256
Plerixafor,2TMS,isomer #1	C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCNCCCNCC3)C=C2)CCNCCCNCC1	7010.1	Standard polar	33892256
Plerixafor,2TMS,isomer #2	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCNCCCNCC3)C=C2)CCCNCC1	4518.1	Semi standard non polar	33892256
Plerixafor,2TMS,isomer #2	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCNCCCNCC3)C=C2)CCCNCC1	4559.3	Standard non polar	33892256
Plerixafor,2TMS,isomer #2	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCNCCCNCC3)C=C2)CCCNCC1	6995.8	Standard polar	33892256
Plerixafor,2TMS,isomer #3	C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C)CC3)C=C2)CCNCCCNCC1	4475.9	Semi standard non polar	33892256
Plerixafor,2TMS,isomer #3	C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C)CC3)C=C2)CCNCCCNCC1	4461.4	Standard non polar	33892256
Plerixafor,2TMS,isomer #3	C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C)CC3)C=C2)CCNCCCNCC1	7115.4	Standard polar	33892256
Plerixafor,2TMS,isomer #4	C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCN([Si](C)(C)C)CCCNCC1	4477.6	Semi standard non polar	33892256
Plerixafor,2TMS,isomer #4	C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCN([Si](C)(C)C)CCCNCC1	4452.7	Standard non polar	33892256
Plerixafor,2TMS,isomer #4	C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCN([Si](C)(C)C)CCCNCC1	7118.7	Standard polar	33892256
Plerixafor,2TMS,isomer #5	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCCN([Si](C)(C)C)CC1	4465.2	Semi standard non polar	33892256
Plerixafor,2TMS,isomer #5	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCCN([Si](C)(C)C)CC1	4456.7	Standard non polar	33892256
Plerixafor,2TMS,isomer #5	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCCN([Si](C)(C)C)CC1	7085.0	Standard polar	33892256
Plerixafor,2TMS,isomer #6	C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCCNCC1	4492.5	Semi standard non polar	33892256
Plerixafor,2TMS,isomer #6	C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCCNCC1	4451.0	Standard non polar	33892256
Plerixafor,2TMS,isomer #6	C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCCNCC1	7125.3	Standard polar	33892256
Plerixafor,2TMS,isomer #7	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCN([Si](C)(C)C)CCCNCC3)C=C2)CCCNCC1	4507.5	Semi standard non polar	33892256
Plerixafor,2TMS,isomer #7	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCN([Si](C)(C)C)CCCNCC3)C=C2)CCCNCC1	4555.1	Standard non polar	33892256
Plerixafor,2TMS,isomer #7	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCN([Si](C)(C)C)CCCNCC3)C=C2)CCCNCC1	6981.2	Standard polar	33892256
Plerixafor,2TMS,isomer #8	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C)CC3)C=C2)CCCNCC1	4467.4	Semi standard non polar	33892256
Plerixafor,2TMS,isomer #8	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C)CC3)C=C2)CCCNCC1	4456.5	Standard non polar	33892256
Plerixafor,2TMS,isomer #8	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C)CC3)C=C2)CCCNCC1	7101.9	Standard polar	33892256
Plerixafor,2TMS,isomer #9	C[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C)CC3)C=C2)CC1	4429.0	Semi standard non polar	33892256
Plerixafor,2TMS,isomer #9	C[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C)CC3)C=C2)CC1	4325.7	Standard non polar	33892256
Plerixafor,2TMS,isomer #9	C[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C)CC3)C=C2)CC1	7219.1	Standard polar	33892256
Plerixafor,3TMS,isomer #1	C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCNCC3)C=C2)CCNCCCNCC1	4493.8	Semi standard non polar	33892256
Plerixafor,3TMS,isomer #1	C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCNCC3)C=C2)CCNCCCNCC1	4587.3	Standard non polar	33892256
Plerixafor,3TMS,isomer #1	C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCNCC3)C=C2)CCNCCCNCC1	6734.4	Standard polar	33892256
Plerixafor,3TMS,isomer #10	C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C)CC3)C=C2)CCCNCC1	4468.8	Semi standard non polar	33892256
Plerixafor,3TMS,isomer #10	C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C)CC3)C=C2)CCCNCC1	4453.1	Standard non polar	33892256
Plerixafor,3TMS,isomer #10	C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C)CC3)C=C2)CCCNCC1	6884.9	Standard polar	33892256
Plerixafor,3TMS,isomer #2	C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCNCCCN([Si](C)(C)C)CC3)C=C2)CCNCCCNCC1	4498.6	Semi standard non polar	33892256
Plerixafor,3TMS,isomer #2	C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCNCCCN([Si](C)(C)C)CC3)C=C2)CCNCCCNCC1	4586.6	Standard non polar	33892256
Plerixafor,3TMS,isomer #2	C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCNCCCN([Si](C)(C)C)CC3)C=C2)CCNCCCNCC1	6770.9	Standard polar	33892256
Plerixafor,3TMS,isomer #3	C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCN([Si](C)(C)C)CCCN([Si](C)(C)C)CC3)C=C2)CCNCCCNCC1	4517.0	Semi standard non polar	33892256
Plerixafor,3TMS,isomer #3	C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCN([Si](C)(C)C)CCCN([Si](C)(C)C)CC3)C=C2)CCNCCCNCC1	4585.8	Standard non polar	33892256
Plerixafor,3TMS,isomer #3	C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCN([Si](C)(C)C)CCCN([Si](C)(C)C)CC3)C=C2)CCNCCCNCC1	6783.4	Standard polar	33892256
Plerixafor,3TMS,isomer #4	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCNCC3)C=C2)CCCNCC1	4488.0	Semi standard non polar	33892256
Plerixafor,3TMS,isomer #4	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCNCC3)C=C2)CCCNCC1	4582.3	Standard non polar	33892256
Plerixafor,3TMS,isomer #4	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCNCC3)C=C2)CCCNCC1	6712.8	Standard polar	33892256
Plerixafor,3TMS,isomer #5	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCNCCCN([Si](C)(C)C)CC3)C=C2)CCCNCC1	4494.6	Semi standard non polar	33892256
Plerixafor,3TMS,isomer #5	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCNCCCN([Si](C)(C)C)CC3)C=C2)CCCNCC1	4581.1	Standard non polar	33892256
Plerixafor,3TMS,isomer #5	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCNCCCN([Si](C)(C)C)CC3)C=C2)CCCNCC1	6749.3	Standard polar	33892256
Plerixafor,3TMS,isomer #6	C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C)CC3)C=C2)CCN([Si](C)(C)C)CCCNCC1	4454.4	Semi standard non polar	33892256
Plerixafor,3TMS,isomer #6	C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C)CC3)C=C2)CCN([Si](C)(C)C)CCCNCC1	4453.0	Standard non polar	33892256
Plerixafor,3TMS,isomer #6	C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C)CC3)C=C2)CCN([Si](C)(C)C)CCCNCC1	6874.2	Standard polar	33892256
Plerixafor,3TMS,isomer #7	C[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCNCC3)C=C2)CC1	4453.5	Semi standard non polar	33892256
Plerixafor,3TMS,isomer #7	C[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCNCC3)C=C2)CC1	4458.0	Standard non polar	33892256
Plerixafor,3TMS,isomer #7	C[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCNCC3)C=C2)CC1	6840.3	Standard polar	33892256
Plerixafor,3TMS,isomer #8	C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CC1	4480.6	Semi standard non polar	33892256
Plerixafor,3TMS,isomer #8	C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CC1	4450.9	Standard non polar	33892256
Plerixafor,3TMS,isomer #8	C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CC1	6879.5	Standard polar	33892256
Plerixafor,3TMS,isomer #9	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCN([Si](C)(C)C)CCCN([Si](C)(C)C)CC3)C=C2)CCCNCC1	4508.4	Semi standard non polar	33892256
Plerixafor,3TMS,isomer #9	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCN([Si](C)(C)C)CCCN([Si](C)(C)C)CC3)C=C2)CCCNCC1	4580.3	Standard non polar	33892256
Plerixafor,3TMS,isomer #9	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCN([Si](C)(C)C)CCCN([Si](C)(C)C)CC3)C=C2)CCCNCC1	6762.1	Standard polar	33892256
Plerixafor,4TMS,isomer #1	C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCN([Si](C)(C)C)CC3)C=C2)CCNCCCNCC1	4527.7	Semi standard non polar	33892256
Plerixafor,4TMS,isomer #1	C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCN([Si](C)(C)C)CC3)C=C2)CCNCCCNCC1	4575.0	Standard non polar	33892256
Plerixafor,4TMS,isomer #1	C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCN([Si](C)(C)C)CC3)C=C2)CCNCCCNCC1	6458.5	Standard polar	33892256
Plerixafor,4TMS,isomer #2	C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCNCC3)C=C2)CCN([Si](C)(C)C)CCCNCC1	4502.9	Semi standard non polar	33892256
Plerixafor,4TMS,isomer #2	C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCNCC3)C=C2)CCN([Si](C)(C)C)CCCNCC1	4575.3	Standard non polar	33892256
Plerixafor,4TMS,isomer #2	C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCNCC3)C=C2)CCN([Si](C)(C)C)CCCNCC1	6414.2	Standard polar	33892256
Plerixafor,4TMS,isomer #3	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCNCC3)C=C2)CCCN([Si](C)(C)C)CC1	4518.3	Semi standard non polar	33892256
Plerixafor,4TMS,isomer #3	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCNCC3)C=C2)CCCN([Si](C)(C)C)CC1	4580.9	Standard non polar	33892256
Plerixafor,4TMS,isomer #3	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCNCC3)C=C2)CCCN([Si](C)(C)C)CC1	6374.1	Standard polar	33892256
Plerixafor,4TMS,isomer #4	C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCNCCCN([Si](C)(C)C)CC3)C=C2)CCN([Si](C)(C)C)CCCNCC1	4498.4	Semi standard non polar	33892256
Plerixafor,4TMS,isomer #4	C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCNCCCN([Si](C)(C)C)CC3)C=C2)CCN([Si](C)(C)C)CCCNCC1	4569.9	Standard non polar	33892256
Plerixafor,4TMS,isomer #4	C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCNCCCN([Si](C)(C)C)CC3)C=C2)CCN([Si](C)(C)C)CCCNCC1	6452.8	Standard polar	33892256
Plerixafor,4TMS,isomer #5	C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCN([Si](C)(C)C)CCCN([Si](C)(C)C)CC3)C=C2)CCN([Si](C)(C)C)CCCNCC1	4510.0	Semi standard non polar	33892256
Plerixafor,4TMS,isomer #5	C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCN([Si](C)(C)C)CCCN([Si](C)(C)C)CC3)C=C2)CCN([Si](C)(C)C)CCCNCC1	4570.4	Standard non polar	33892256
Plerixafor,4TMS,isomer #5	C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCN([Si](C)(C)C)CCCN([Si](C)(C)C)CC3)C=C2)CCN([Si](C)(C)C)CCCNCC1	6468.1	Standard polar	33892256
Plerixafor,4TMS,isomer #6	C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCNCC3)C=C2)CCCNCC1	4517.5	Semi standard non polar	33892256
Plerixafor,4TMS,isomer #6	C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCNCC3)C=C2)CCCNCC1	4576.0	Standard non polar	33892256
Plerixafor,4TMS,isomer #6	C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCNCC3)C=C2)CCCNCC1	6430.2	Standard polar	33892256
Plerixafor,4TMS,isomer #7	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCN([Si](C)(C)C)CC3)C=C2)CCCNCC1	4521.9	Semi standard non polar	33892256
Plerixafor,4TMS,isomer #7	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCN([Si](C)(C)C)CC3)C=C2)CCCNCC1	4570.7	Standard non polar	33892256
Plerixafor,4TMS,isomer #7	C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCN([Si](C)(C)C)CC3)C=C2)CCCNCC1	6433.1	Standard polar	33892256
Plerixafor,4TMS,isomer #8	C[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCN([Si](C)(C)C)CC3)C=C2)CC1	4513.9	Semi standard non polar	33892256
Plerixafor,4TMS,isomer #8	C[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCN([Si](C)(C)C)CC3)C=C2)CC1	4437.4	Standard non polar	33892256
Plerixafor,4TMS,isomer #8	C[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCN([Si](C)(C)C)CC3)C=C2)CC1	6564.1	Standard polar	33892256
Plerixafor,4TMS,isomer #9	C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN(CC2=CC=C(CN3CCCNCCN([Si](C)(C)C)CCCN([Si](C)(C)C)CC3)C=C2)CCCNCC1	4523.6	Semi standard non polar	33892256
Plerixafor,4TMS,isomer #9	C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN(CC2=CC=C(CN3CCCNCCN([Si](C)(C)C)CCCN([Si](C)(C)C)CC3)C=C2)CCCNCC1	4571.1	Standard non polar	33892256
Plerixafor,4TMS,isomer #9	C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN(CC2=CC=C(CN3CCCNCCN([Si](C)(C)C)CCCN([Si](C)(C)C)CC3)C=C2)CCCNCC1	6482.9	Standard polar	33892256
Plerixafor,5TMS,isomer #1	C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCN([Si](C)(C)C)CC3)C=C2)CCN([Si](C)(C)C)CCCNCC1	4589.0	Semi standard non polar	33892256
Plerixafor,5TMS,isomer #1	C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCN([Si](C)(C)C)CC3)C=C2)CCN([Si](C)(C)C)CCCNCC1	4563.6	Standard non polar	33892256
Plerixafor,5TMS,isomer #1	C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCN([Si](C)(C)C)CC3)C=C2)CCN([Si](C)(C)C)CCCNCC1	6131.6	Standard polar	33892256
Plerixafor,5TMS,isomer #2	C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCNCC3)C=C2)CC1	4589.5	Semi standard non polar	33892256
Plerixafor,5TMS,isomer #2	C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCNCC3)C=C2)CC1	4573.0	Standard non polar	33892256
Plerixafor,5TMS,isomer #2	C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCNCC3)C=C2)CC1	6092.6	Standard polar	33892256
Plerixafor,5TMS,isomer #3	C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCN([Si](C)(C)C)CC3)C=C2)CCCNCC1	4592.7	Semi standard non polar	33892256
Plerixafor,5TMS,isomer #3	C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCN([Si](C)(C)C)CC3)C=C2)CCCNCC1	4568.5	Standard non polar	33892256
Plerixafor,5TMS,isomer #3	C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCN([Si](C)(C)C)CC3)C=C2)CCCNCC1	6149.7	Standard polar	33892256
Plerixafor,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCNCCCNCC1	4643.0	Semi standard non polar	33892256
Plerixafor,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCNCCCNCC1	4687.2	Standard non polar	33892256
Plerixafor,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCNCCCNCC1	7393.6	Standard polar	33892256
Plerixafor,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCCNCC1	4621.7	Semi standard non polar	33892256
Plerixafor,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCCNCC1	4685.2	Standard non polar	33892256
Plerixafor,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCCNCC1	7383.3	Standard polar	33892256
Plerixafor,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CC1	4610.8	Semi standard non polar	33892256
Plerixafor,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CC1	4602.5	Standard non polar	33892256
Plerixafor,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CC1	7519.4	Standard polar	33892256
Plerixafor,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C(C)(C)C)CCNCCCNCC3)C=C2)CCNCCCNCC1	4883.9	Semi standard non polar	33892256
Plerixafor,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C(C)(C)C)CCNCCCNCC3)C=C2)CCNCCCNCC1	4945.9	Standard non polar	33892256
Plerixafor,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C(C)(C)C)CCNCCCNCC3)C=C2)CCNCCCNCC1	7138.7	Standard polar	33892256
Plerixafor,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C(C)(C)C)CCNCCCNCC3)C=C2)CCCNCC1	4872.2	Semi standard non polar	33892256
Plerixafor,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C(C)(C)C)CCNCCCNCC3)C=C2)CCCNCC1	4941.9	Standard non polar	33892256
Plerixafor,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C(C)(C)C)CCNCCCNCC3)C=C2)CCCNCC1	7120.0	Standard polar	33892256
Plerixafor,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C(C)(C)C)CC3)C=C2)CCNCCCNCC1	4828.5	Semi standard non polar	33892256
Plerixafor,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C(C)(C)C)CC3)C=C2)CCNCCCNCC1	4846.6	Standard non polar	33892256
Plerixafor,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C(C)(C)C)CC3)C=C2)CCNCCCNCC1	7271.9	Standard polar	33892256
Plerixafor,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCN([Si](C)(C)C(C)(C)C)CCCNCC1	4825.0	Semi standard non polar	33892256
Plerixafor,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCN([Si](C)(C)C(C)(C)C)CCCNCC1	4839.8	Standard non polar	33892256
Plerixafor,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCN([Si](C)(C)C(C)(C)C)CCCNCC1	7275.6	Standard polar	33892256
Plerixafor,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCCN([Si](C)(C)C(C)(C)C)CC1	4824.3	Semi standard non polar	33892256
Plerixafor,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCCN([Si](C)(C)C(C)(C)C)CC1	4847.2	Standard non polar	33892256
Plerixafor,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCCN([Si](C)(C)C(C)(C)C)CC1	7269.6	Standard polar	33892256
Plerixafor,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1CCCN([Si](C)(C)C(C)(C)C)CCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCCNCC1	4854.9	Semi standard non polar	33892256
Plerixafor,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1CCCN([Si](C)(C)C(C)(C)C)CCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCCNCC1	4838.6	Standard non polar	33892256
Plerixafor,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1CCCN([Si](C)(C)C(C)(C)C)CCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCCNCC1	7285.0	Standard polar	33892256
Plerixafor,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCN([Si](C)(C)C(C)(C)C)CCCNCC3)C=C2)CCCNCC1	4859.0	Semi standard non polar	33892256
Plerixafor,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCN([Si](C)(C)C(C)(C)C)CCCNCC3)C=C2)CCCNCC1	4938.1	Standard non polar	33892256
Plerixafor,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCN([Si](C)(C)C(C)(C)C)CCCNCC3)C=C2)CCCNCC1	7101.1	Standard polar	33892256
Plerixafor,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C(C)(C)C)CC3)C=C2)CCCNCC1	4813.0	Semi standard non polar	33892256
Plerixafor,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C(C)(C)C)CC3)C=C2)CCCNCC1	4842.6	Standard non polar	33892256
Plerixafor,2TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C(C)(C)C)CC3)C=C2)CCCNCC1	7254.6	Standard polar	33892256
Plerixafor,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C(C)(C)C)CC3)C=C2)CC1	4780.2	Semi standard non polar	33892256
Plerixafor,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C(C)(C)C)CC3)C=C2)CC1	4709.7	Standard non polar	33892256
Plerixafor,2TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C(C)(C)C)CC3)C=C2)CC1	7395.1	Standard polar	33892256
Plerixafor,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)CCCNCC3)C=C2)CCNCCCNCC1	5096.4	Semi standard non polar	33892256
Plerixafor,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)CCCNCC3)C=C2)CCNCCCNCC1	5129.4	Standard non polar	33892256
Plerixafor,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)CCCNCC3)C=C2)CCNCCCNCC1	6836.0	Standard polar	33892256
Plerixafor,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N1CCCN([Si](C)(C)C(C)(C)C)CCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C(C)(C)C)CC3)C=C2)CCCNCC1	5058.9	Semi standard non polar	33892256
Plerixafor,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N1CCCN([Si](C)(C)C(C)(C)C)CCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C(C)(C)C)CC3)C=C2)CCCNCC1	4990.9	Standard non polar	33892256
Plerixafor,3TBDMS,isomer #10	CC(C)(C)[Si](C)(C)N1CCCN([Si](C)(C)C(C)(C)C)CCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C(C)(C)C)CC3)C=C2)CCCNCC1	6989.3	Standard polar	33892256
Plerixafor,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C(C)(C)C)CCNCCCN([Si](C)(C)C(C)(C)C)CC3)C=C2)CCNCCCNCC1	5095.8	Semi standard non polar	33892256
Plerixafor,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C(C)(C)C)CCNCCCN([Si](C)(C)C(C)(C)C)CC3)C=C2)CCNCCCNCC1	5123.1	Standard non polar	33892256
Plerixafor,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C(C)(C)C)CCNCCCN([Si](C)(C)C(C)(C)C)CC3)C=C2)CCNCCCNCC1	6839.4	Standard polar	33892256
Plerixafor,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCN([Si](C)(C)C(C)(C)C)CCCN([Si](C)(C)C(C)(C)C)CC3)C=C2)CCNCCCNCC1	5120.8	Semi standard non polar	33892256
Plerixafor,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCN([Si](C)(C)C(C)(C)C)CCCN([Si](C)(C)C(C)(C)C)CC3)C=C2)CCNCCCNCC1	5122.7	Standard non polar	33892256
Plerixafor,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCN([Si](C)(C)C(C)(C)C)CCCN([Si](C)(C)C(C)(C)C)CC3)C=C2)CCNCCCNCC1	6855.2	Standard polar	33892256
Plerixafor,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)CCCNCC3)C=C2)CCCNCC1	5081.8	Semi standard non polar	33892256
Plerixafor,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)CCCNCC3)C=C2)CCCNCC1	5126.5	Standard non polar	33892256
Plerixafor,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)CCCNCC3)C=C2)CCCNCC1	6811.3	Standard polar	33892256
Plerixafor,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C(C)(C)C)CCNCCCN([Si](C)(C)C(C)(C)C)CC3)C=C2)CCCNCC1	5083.3	Semi standard non polar	33892256
Plerixafor,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C(C)(C)C)CCNCCCN([Si](C)(C)C(C)(C)C)CC3)C=C2)CCCNCC1	5120.0	Standard non polar	33892256
Plerixafor,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C(C)(C)C)CCNCCCN([Si](C)(C)C(C)(C)C)CC3)C=C2)CCCNCC1	6814.8	Standard polar	33892256
Plerixafor,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C(C)(C)C)CC3)C=C2)CCN([Si](C)(C)C(C)(C)C)CCCNCC1	5034.3	Semi standard non polar	33892256
Plerixafor,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C(C)(C)C)CC3)C=C2)CCN([Si](C)(C)C(C)(C)C)CCCNCC1	4991.0	Standard non polar	33892256
Plerixafor,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C(C)(C)C)CC3)C=C2)CCN([Si](C)(C)C(C)(C)C)CCCNCC1	6974.5	Standard polar	33892256
Plerixafor,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)CCCNCC3)C=C2)CC1	5037.6	Semi standard non polar	33892256
Plerixafor,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)CCCNCC3)C=C2)CC1	5000.6	Standard non polar	33892256
Plerixafor,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)CCCNCC3)C=C2)CC1	6973.5	Standard polar	33892256
Plerixafor,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N1CCCN([Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)CCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CC1	5071.9	Semi standard non polar	33892256
Plerixafor,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N1CCCN([Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)CCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CC1	4991.3	Standard non polar	33892256
Plerixafor,3TBDMS,isomer #8	CC(C)(C)[Si](C)(C)N1CCCN([Si](C)(C)C(C)(C)C)CCN([Si](C)(C)C(C)(C)C)CCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CC1	7017.6	Standard polar	33892256
Plerixafor,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCN([Si](C)(C)C(C)(C)C)CCCN([Si](C)(C)C(C)(C)C)CC3)C=C2)CCCNCC1	5106.3	Semi standard non polar	33892256
Plerixafor,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCN([Si](C)(C)C(C)(C)C)CCCN([Si](C)(C)C(C)(C)C)CC3)C=C2)CCCNCC1	5119.6	Standard non polar	33892256
Plerixafor,3TBDMS,isomer #9	CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCN([Si](C)(C)C(C)(C)C)CCCN([Si](C)(C)C(C)(C)C)CC3)C=C2)CCCNCC1	6830.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - Plerixafor GC-MS (Non-derivatized) - 70eV, Positive	splash10-0udi-1697050000-f5d2d801403d4ca1fac2	2017-09-01	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plerixafor 10V, Positive-QTOF	splash10-0udi-3305690000-8b1839aab22b9234977b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plerixafor 20V, Positive-QTOF	splash10-0udi-2119230000-d6684086ac6f6cdefe47	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plerixafor 40V, Positive-QTOF	splash10-0udi-6219400000-0f492ce3c99d5723568a	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plerixafor 10V, Negative-QTOF	splash10-0udi-0100190000-61c3b70d31c0660f4c34	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plerixafor 20V, Negative-QTOF	splash10-0fk9-0200920000-075cb7149428dfc32da8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plerixafor 40V, Negative-QTOF	splash10-000l-3309400000-dd6ca13528fa27e0cca7	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plerixafor 10V, Positive-QTOF	splash10-0udi-0000090000-f96651fdcc3529f45e1c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plerixafor 20V, Positive-QTOF	splash10-0udi-0000090000-f96651fdcc3529f45e1c	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plerixafor 40V, Positive-QTOF	splash10-01ot-0950000000-aaf85046f51d6a6ec0b5	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plerixafor 10V, Negative-QTOF	splash10-0udi-0000090000-bc62744a6284174ba784	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plerixafor 20V, Negative-QTOF	splash10-0udi-0100090000-717df0f4da7938b8ce9e	2021-10-11	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Plerixafor 40V, Negative-QTOF	splash10-0002-0900000000-6a53e9136e708d1e8f2d	2021-10-11	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-16	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Membrane

Biospecimen Locations

Blood
Urine

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB06809	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry DB06809	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB06809

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

58531

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Plerixafor

METLIN ID

Not Available

PubChem Compound

65015

PDB ID

Not Available

ChEBI ID

120346

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Uy GL, Rettig MP, Cashen AF: Plerixafor, a CXCR4 antagonist for the mobilization of hematopoietic stem cells. Expert Opin Biol Ther. 2008 Nov;8(11):1797-804. doi: 10.1517/14712598.8.11.1797 . [PubMed:18847313 ]
Fricker SP: A novel CXCR4 antagonist for hematopoietic stem cell mobilization. Expert Opin Investig Drugs. 2008 Nov;17(11):1749-60. doi: 10.1517/13543784.17.11.1749 . [PubMed:18922110 ]
Stewart DA, Smith C, MacFarland R, Calandra G: Pharmacokinetics and pharmacodynamics of plerixafor in patients with non-Hodgkin lymphoma and multiple myeloma. Biol Blood Marrow Transplant. 2009 Jan;15(1):39-46. doi: 10.1016/j.bbmt.2008.10.018. [PubMed:19135941 ]
DiPersio JF, Stadtmauer EA, Nademanee A, Micallef IN, Stiff PJ, Kaufman JL, Maziarz RT, Hosing C, Fruehauf S, Horwitz M, Cooper D, Bridger G, Calandra G: Plerixafor and G-CSF versus placebo and G-CSF to mobilize hematopoietic stem cells for autologous stem cell transplantation in patients with multiple myeloma. Blood. 2009 Jun 4;113(23):5720-6. doi: 10.1182/blood-2008-08-174946. Epub 2009 Apr 10. [PubMed:19363221 ]
Choi HY, Yong CS, Yoo BK: Plerixafor for stem cell mobilization in patients with non-Hodgkin's lymphoma and multiple myeloma. Ann Pharmacother. 2010 Jan;44(1):117-26. doi: 10.1345/aph.1M380. Epub 2009 Dec 15. [PubMed:20009003 ]
Brave M, Farrell A, Ching Lin S, Ocheltree T, Pope Miksinski S, Lee SL, Saber H, Fourie J, Tornoe C, Booth B, Yuan W, He K, Justice R, Pazdur R: FDA review summary: Mozobil in combination with granulocyte colony-stimulating factor to mobilize hematopoietic stem cells to the peripheral blood for collection and subsequent autologous transplantation. Oncology. 2010;78(3-4):282-8. doi: 10.1159/000315736. Epub 2010 Jun 8. [PubMed:20530974 ]
Keating GM: Plerixafor: a review of its use in stem-cell mobilization in patients with lymphoma or multiple myeloma. Drugs. 2011 Aug 20;71(12):1623-47. doi: 10.2165/11206040-000000000-00000. [PubMed:21861545 ]

Enzymes

Enzyme Details

1. C-X-C chemokine receptor type 4

General function:: Involved in G-protein coupled receptor protein signaling pathway
Specific function:: Receptor for the C-X-C chemokine CXCL12/SDF-1 that transduces a signal by increasing intracellular calcium ions levels and enhancing MAPK1/MAPK3 activation. Acts as a receptor for extracellular ubiquitin; leading to enhance intracellular calcium ions and reduce cellular cAMP levels. Involved in haematopoiesis and in cardiac ventricular septum formation. Plays also an essential role in vascularization of the gastrointestinal tract, probably by regulating vascular branching and/or remodeling processes in endothelial cells. Could be involved in cerebellar development. In the CNS, could mediate hippocampal-neuron survival. Acts as a coreceptor (CD4 being the primary receptor) for HIV-1 X4 isolates and as a primary receptor for some HIV-2 isolates. Promotes Env-mediated fusion of the virus
Gene Name:: CXCR4
Uniprot ID:: P61073
Molecular weight:: 39745.1

References

Uy GL, Rettig MP, Cashen AF: Plerixafor, a CXCR4 antagonist for the mobilization of hematopoietic stem cells. Expert Opin Biol Ther. 2008 Nov;8(11):1797-804. doi: 10.1517/14712598.8.11.1797 . [PubMed:18847313 ]

Showing metabocard for Plerixafor (HMDB0015681)

MOL for HMDB0015681 (Plerixafor)

3D MOL for HMDB0015681 (Plerixafor)

3D SDF for HMDB0015681 (Plerixafor)

3D-SDF for HMDB0015681 (Plerixafor)

PDB for HMDB0015681 (Plerixafor)

3D PDB for HMDB0015681 (Plerixafor)

SMILES for HMDB0015681 (Plerixafor)

INCHI for HMDB0015681 (Plerixafor)

Structure for HMDB0015681 (Plerixafor)

3D Structure for HMDB0015681 (Plerixafor)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

References