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Showing metabocard for Plerixafor (HMDB0015681)

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enzymes (1) Show 1 protein
Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2012-09-06 15:16:52 UTC
Update Date2022-03-07 02:52:04 UTC
HMDB IDHMDB0015681
Secondary Accession Numbers
  • HMDB15681
Metabolite Identification
Common NamePlerixafor
DescriptionPlerixafor, 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
Data?1582753323
MOL3D MOLSDF3D SDFPDB3D PDBSMILESInChI

MOL for HMDB0015681 (Plerixafor)


  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
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M  END
Download

3D MOL for HMDB0015681 (Plerixafor)

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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M  END
Download

3D SDF for HMDB0015681 (Plerixafor)


  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
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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
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    0.0000   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
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 23 24  1  0  0  0  0
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 35 36  1  0  0  0  0
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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

$$$$
Download

3D-SDF for HMDB0015681 (Plerixafor)

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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   -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
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   -7.7055   -1.3945    1.4414 C   0  0  0  0  0  0  0  0  0  0  0  0
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 36 90  1  0
M  END
Download

PDB for HMDB0015681 (Plerixafor)

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
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3D PDB for HMDB0015681 (Plerixafor)

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
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SMILES for HMDB0015681 (Plerixafor)

C(N1CCCNCCNCCCNCC1)C1=CC=C(CN2CCCNCCNCCCNCC2)C=C1
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INCHI for HMDB0015681 (Plerixafor)

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
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View in JSmolView NMR AssignmentsView Stereo Labels
Synonyms
ValueSource
MozobilKegg
AMD3100HMDB
1,1'-(1,4-Phenylenebis-(methylene))-bis-1,4,8,11-tetraazacyclotetradecane octahydrochloride dihydrateHMDB
RPA bicyclamHMDB
BicyclamHMDB
Plerixafor hydrochlorideHMDB
1,1'-(1,4-Phenylenebis(methylene))bis(1,4,8,11-tetraazacyclotetradecane)octahydrochloride dihydrateHMDB
MezobilHMDB
Plerixafor octahydrochlorideMeSH
Chemical FormulaC28H54N8
Average Molecular Weight502.782
Monoisotopic Molecular Weight502.447143768
IUPAC Name1-{[4-(1,4,8,11-tetraazacyclotetradecan-1-ylmethyl)phenyl]methyl}-1,4,8,11-tetraazacyclotetradecane
Traditional Nameplerixafor
CAS Registry Number110078-46-1
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 KeyYIQPUIGJQJDJOS-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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenylmethylamines
Direct ParentPhenylmethylamines
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 FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Ontology
Physiological effectNot Available
Disposition
Biological location
ProcessNot Available
RoleNot Available
Physical Properties
StateSolid
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
Water Solubility0.047 g/LALOGPS
logP0.62ALOGPS
logP-0.43ChemAxon
logS-4ALOGPS
pKa (Strongest Basic)10.54ChemAxon
Physiological Charge4ChemAxon
Hydrogen Acceptor Count8ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area78.66 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity155.01 m³·mol⁻¹ChemAxon
Polarizability60.51 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DarkChem[M+H]+219.2931661259
DarkChem[M-H]-214.24431661259
DeepCCS[M+H]+216.34330932474
DeepCCS[M-H]-213.80130932474
DeepCCS[M-2H]-247.84330932474
DeepCCS[M+Na]+223.19630932474
AllCCS[M+H]+224.932859911
AllCCS[M+H-H2O]+223.432859911
AllCCS[M+NH4]+226.232859911
AllCCS[M+Na]+226.632859911
AllCCS[M-H]-201.032859911
AllCCS[M+Na-2H]-203.832859911
AllCCS[M+HCOO]-206.932859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
PlerixaforC(N1CCCNCCNCCCNCC1)C1=CC=C(CN2CCCNCCNCCCNCC2)C=C13930.3Standard polar33892256
PlerixaforC(N1CCCNCCNCCCNCC1)C1=CC=C(CN2CCCNCCNCCCNCC2)C=C14298.9Standard non polar33892256
PlerixaforC(N1CCCNCCNCCCNCC1)C1=CC=C(CN2CCCNCCNCCCNCC2)C=C14303.1Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
Plerixafor,1TMS,isomer #1C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCNCCCNCC14496.5Semi standard non polar33892256
Plerixafor,1TMS,isomer #1C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCNCCCNCC14459.6Standard non polar33892256
Plerixafor,1TMS,isomer #1C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCNCCCNCC17282.6Standard polar33892256
Plerixafor,1TMS,isomer #2C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCCNCC14474.6Semi standard non polar33892256
Plerixafor,1TMS,isomer #2C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCCNCC14460.4Standard non polar33892256
Plerixafor,1TMS,isomer #2C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCCNCC17274.1Standard polar33892256
Plerixafor,1TMS,isomer #3C[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CC14463.8Semi standard non polar33892256
Plerixafor,1TMS,isomer #3C[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CC14371.4Standard non polar33892256
Plerixafor,1TMS,isomer #3C[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CC17389.9Standard polar33892256
Plerixafor,2TMS,isomer #1C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCNCCCNCC3)C=C2)CCNCCCNCC14529.4Semi standard non polar33892256
Plerixafor,2TMS,isomer #1C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCNCCCNCC3)C=C2)CCNCCCNCC14564.0Standard non polar33892256
Plerixafor,2TMS,isomer #1C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCNCCCNCC3)C=C2)CCNCCCNCC17010.1Standard polar33892256
Plerixafor,2TMS,isomer #2C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCNCCCNCC3)C=C2)CCCNCC14518.1Semi standard non polar33892256
Plerixafor,2TMS,isomer #2C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCNCCCNCC3)C=C2)CCCNCC14559.3Standard non polar33892256
Plerixafor,2TMS,isomer #2C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCNCCCNCC3)C=C2)CCCNCC16995.8Standard polar33892256
Plerixafor,2TMS,isomer #3C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C)CC3)C=C2)CCNCCCNCC14475.9Semi standard non polar33892256
Plerixafor,2TMS,isomer #3C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C)CC3)C=C2)CCNCCCNCC14461.4Standard non polar33892256
Plerixafor,2TMS,isomer #3C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C)CC3)C=C2)CCNCCCNCC17115.4Standard polar33892256
Plerixafor,2TMS,isomer #4C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCN([Si](C)(C)C)CCCNCC14477.6Semi standard non polar33892256
Plerixafor,2TMS,isomer #4C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCN([Si](C)(C)C)CCCNCC14452.7Standard non polar33892256
Plerixafor,2TMS,isomer #4C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCN([Si](C)(C)C)CCCNCC17118.7Standard polar33892256
Plerixafor,2TMS,isomer #5C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCCN([Si](C)(C)C)CC14465.2Semi standard non polar33892256
Plerixafor,2TMS,isomer #5C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCCN([Si](C)(C)C)CC14456.7Standard non polar33892256
Plerixafor,2TMS,isomer #5C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCCN([Si](C)(C)C)CC17085.0Standard polar33892256
Plerixafor,2TMS,isomer #6C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCCNCC14492.5Semi standard non polar33892256
Plerixafor,2TMS,isomer #6C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCCNCC14451.0Standard non polar33892256
Plerixafor,2TMS,isomer #6C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCCNCC17125.3Standard polar33892256
Plerixafor,2TMS,isomer #7C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCN([Si](C)(C)C)CCCNCC3)C=C2)CCCNCC14507.5Semi standard non polar33892256
Plerixafor,2TMS,isomer #7C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCN([Si](C)(C)C)CCCNCC3)C=C2)CCCNCC14555.1Standard non polar33892256
Plerixafor,2TMS,isomer #7C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCN([Si](C)(C)C)CCCNCC3)C=C2)CCCNCC16981.2Standard polar33892256
Plerixafor,2TMS,isomer #8C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C)CC3)C=C2)CCCNCC14467.4Semi standard non polar33892256
Plerixafor,2TMS,isomer #8C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C)CC3)C=C2)CCCNCC14456.5Standard non polar33892256
Plerixafor,2TMS,isomer #8C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C)CC3)C=C2)CCCNCC17101.9Standard polar33892256
Plerixafor,2TMS,isomer #9C[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C)CC3)C=C2)CC14429.0Semi standard non polar33892256
Plerixafor,2TMS,isomer #9C[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C)CC3)C=C2)CC14325.7Standard non polar33892256
Plerixafor,2TMS,isomer #9C[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C)CC3)C=C2)CC17219.1Standard polar33892256
Plerixafor,3TMS,isomer #1C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCNCC3)C=C2)CCNCCCNCC14493.8Semi standard non polar33892256
Plerixafor,3TMS,isomer #1C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCNCC3)C=C2)CCNCCCNCC14587.3Standard non polar33892256
Plerixafor,3TMS,isomer #1C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCNCC3)C=C2)CCNCCCNCC16734.4Standard polar33892256
Plerixafor,3TMS,isomer #10C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C)CC3)C=C2)CCCNCC14468.8Semi standard non polar33892256
Plerixafor,3TMS,isomer #10C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C)CC3)C=C2)CCCNCC14453.1Standard non polar33892256
Plerixafor,3TMS,isomer #10C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C)CC3)C=C2)CCCNCC16884.9Standard polar33892256
Plerixafor,3TMS,isomer #2C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCNCCCN([Si](C)(C)C)CC3)C=C2)CCNCCCNCC14498.6Semi standard non polar33892256
Plerixafor,3TMS,isomer #2C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCNCCCN([Si](C)(C)C)CC3)C=C2)CCNCCCNCC14586.6Standard non polar33892256
Plerixafor,3TMS,isomer #2C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCNCCCN([Si](C)(C)C)CC3)C=C2)CCNCCCNCC16770.9Standard polar33892256
Plerixafor,3TMS,isomer #3C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCN([Si](C)(C)C)CCCN([Si](C)(C)C)CC3)C=C2)CCNCCCNCC14517.0Semi standard non polar33892256
Plerixafor,3TMS,isomer #3C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCN([Si](C)(C)C)CCCN([Si](C)(C)C)CC3)C=C2)CCNCCCNCC14585.8Standard non polar33892256
Plerixafor,3TMS,isomer #3C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCN([Si](C)(C)C)CCCN([Si](C)(C)C)CC3)C=C2)CCNCCCNCC16783.4Standard polar33892256
Plerixafor,3TMS,isomer #4C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCNCC3)C=C2)CCCNCC14488.0Semi standard non polar33892256
Plerixafor,3TMS,isomer #4C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCNCC3)C=C2)CCCNCC14582.3Standard non polar33892256
Plerixafor,3TMS,isomer #4C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCNCC3)C=C2)CCCNCC16712.8Standard polar33892256
Plerixafor,3TMS,isomer #5C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCNCCCN([Si](C)(C)C)CC3)C=C2)CCCNCC14494.6Semi standard non polar33892256
Plerixafor,3TMS,isomer #5C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCNCCCN([Si](C)(C)C)CC3)C=C2)CCCNCC14581.1Standard non polar33892256
Plerixafor,3TMS,isomer #5C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCNCCCN([Si](C)(C)C)CC3)C=C2)CCCNCC16749.3Standard polar33892256
Plerixafor,3TMS,isomer #6C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C)CC3)C=C2)CCN([Si](C)(C)C)CCCNCC14454.4Semi standard non polar33892256
Plerixafor,3TMS,isomer #6C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C)CC3)C=C2)CCN([Si](C)(C)C)CCCNCC14453.0Standard non polar33892256
Plerixafor,3TMS,isomer #6C[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C)CC3)C=C2)CCN([Si](C)(C)C)CCCNCC16874.2Standard polar33892256
Plerixafor,3TMS,isomer #7C[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCNCC3)C=C2)CC14453.5Semi standard non polar33892256
Plerixafor,3TMS,isomer #7C[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCNCC3)C=C2)CC14458.0Standard non polar33892256
Plerixafor,3TMS,isomer #7C[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCNCC3)C=C2)CC16840.3Standard polar33892256
Plerixafor,3TMS,isomer #8C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CC14480.6Semi standard non polar33892256
Plerixafor,3TMS,isomer #8C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CC14450.9Standard non polar33892256
Plerixafor,3TMS,isomer #8C[Si](C)(C)N1CCCN([Si](C)(C)C)CCN([Si](C)(C)C)CCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CC16879.5Standard polar33892256
Plerixafor,3TMS,isomer #9C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCN([Si](C)(C)C)CCCN([Si](C)(C)C)CC3)C=C2)CCCNCC14508.4Semi standard non polar33892256
Plerixafor,3TMS,isomer #9C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCN([Si](C)(C)C)CCCN([Si](C)(C)C)CC3)C=C2)CCCNCC14580.3Standard non polar33892256
Plerixafor,3TMS,isomer #9C[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCN([Si](C)(C)C)CCCN([Si](C)(C)C)CC3)C=C2)CCCNCC16762.1Standard polar33892256
Plerixafor,4TMS,isomer #1C[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)CCNCCCNCC14527.7Semi standard non polar33892256
Plerixafor,4TMS,isomer #1C[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)CCNCCCNCC14575.0Standard non polar33892256
Plerixafor,4TMS,isomer #1C[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)CCNCCCNCC16458.5Standard polar33892256
Plerixafor,4TMS,isomer #2C[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)CCCNCC14502.9Semi standard non polar33892256
Plerixafor,4TMS,isomer #2C[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)CCCNCC14575.3Standard non polar33892256
Plerixafor,4TMS,isomer #2C[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)CCCNCC16414.2Standard polar33892256
Plerixafor,4TMS,isomer #3C[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)CC14518.3Semi standard non polar33892256
Plerixafor,4TMS,isomer #3C[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)CC14580.9Standard non polar33892256
Plerixafor,4TMS,isomer #3C[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)CC16374.1Standard polar33892256
Plerixafor,4TMS,isomer #4C[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)CCCNCC14498.4Semi standard non polar33892256
Plerixafor,4TMS,isomer #4C[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)CCCNCC14569.9Standard non polar33892256
Plerixafor,4TMS,isomer #4C[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)CCCNCC16452.8Standard polar33892256
Plerixafor,4TMS,isomer #5C[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)CCCNCC14510.0Semi standard non polar33892256
Plerixafor,4TMS,isomer #5C[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)CCCNCC14570.4Standard non polar33892256
Plerixafor,4TMS,isomer #5C[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)CCCNCC16468.1Standard polar33892256
Plerixafor,4TMS,isomer #6C[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)CCCNCC14517.5Semi standard non polar33892256
Plerixafor,4TMS,isomer #6C[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)CCCNCC14576.0Standard non polar33892256
Plerixafor,4TMS,isomer #6C[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)CCCNCC16430.2Standard polar33892256
Plerixafor,4TMS,isomer #7C[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)CCCNCC14521.9Semi standard non polar33892256
Plerixafor,4TMS,isomer #7C[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)CCCNCC14570.7Standard non polar33892256
Plerixafor,4TMS,isomer #7C[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)CCCNCC16433.1Standard polar33892256
Plerixafor,4TMS,isomer #8C[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)CC14513.9Semi standard non polar33892256
Plerixafor,4TMS,isomer #8C[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)CC14437.4Standard non polar33892256
Plerixafor,4TMS,isomer #8C[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)CC16564.1Standard polar33892256
Plerixafor,4TMS,isomer #9C[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)CCCNCC14523.6Semi standard non polar33892256
Plerixafor,4TMS,isomer #9C[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)CCCNCC14571.1Standard non polar33892256
Plerixafor,4TMS,isomer #9C[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)CCCNCC16482.9Standard polar33892256
Plerixafor,5TMS,isomer #1C[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)CCCNCC14589.0Semi standard non polar33892256
Plerixafor,5TMS,isomer #1C[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)CCCNCC14563.6Standard non polar33892256
Plerixafor,5TMS,isomer #1C[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)CCCNCC16131.6Standard polar33892256
Plerixafor,5TMS,isomer #2C[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)CC14589.5Semi standard non polar33892256
Plerixafor,5TMS,isomer #2C[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)CC14573.0Standard non polar33892256
Plerixafor,5TMS,isomer #2C[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)CC16092.6Standard polar33892256
Plerixafor,5TMS,isomer #3C[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)CCCNCC14592.7Semi standard non polar33892256
Plerixafor,5TMS,isomer #3C[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)CCCNCC14568.5Standard non polar33892256
Plerixafor,5TMS,isomer #3C[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)CCCNCC16149.7Standard polar33892256
Plerixafor,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCNCCCNCC14643.0Semi standard non polar33892256
Plerixafor,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCNCCCNCC14687.2Standard non polar33892256
Plerixafor,1TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCNCCCNCC17393.6Standard polar33892256
Plerixafor,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCCNCC14621.7Semi standard non polar33892256
Plerixafor,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCCNCC14685.2Standard non polar33892256
Plerixafor,1TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCCNCC17383.3Standard polar33892256
Plerixafor,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CC14610.8Semi standard non polar33892256
Plerixafor,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CC14602.5Standard non polar33892256
Plerixafor,1TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CC17519.4Standard polar33892256
Plerixafor,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C(C)(C)C)CCNCCCNCC3)C=C2)CCNCCCNCC14883.9Semi standard non polar33892256
Plerixafor,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C(C)(C)C)CCNCCCNCC3)C=C2)CCNCCCNCC14945.9Standard non polar33892256
Plerixafor,2TBDMS,isomer #1CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C(C)(C)C)CCNCCCNCC3)C=C2)CCNCCCNCC17138.7Standard polar33892256
Plerixafor,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C(C)(C)C)CCNCCCNCC3)C=C2)CCCNCC14872.2Semi standard non polar33892256
Plerixafor,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C(C)(C)C)CCNCCCNCC3)C=C2)CCCNCC14941.9Standard non polar33892256
Plerixafor,2TBDMS,isomer #2CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCN([Si](C)(C)C(C)(C)C)CCNCCCNCC3)C=C2)CCCNCC17120.0Standard polar33892256
Plerixafor,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C(C)(C)C)CC3)C=C2)CCNCCCNCC14828.5Semi standard non polar33892256
Plerixafor,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C(C)(C)C)CC3)C=C2)CCNCCCNCC14846.6Standard non polar33892256
Plerixafor,2TBDMS,isomer #3CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C(C)(C)C)CC3)C=C2)CCNCCCNCC17271.9Standard polar33892256
Plerixafor,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCN([Si](C)(C)C(C)(C)C)CCCNCC14825.0Semi standard non polar33892256
Plerixafor,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCN([Si](C)(C)C(C)(C)C)CCCNCC14839.8Standard non polar33892256
Plerixafor,2TBDMS,isomer #4CC(C)(C)[Si](C)(C)N1CCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCN([Si](C)(C)C(C)(C)C)CCCNCC17275.6Standard polar33892256
Plerixafor,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCCN([Si](C)(C)C(C)(C)C)CC14824.3Semi standard non polar33892256
Plerixafor,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCCN([Si](C)(C)C(C)(C)C)CC14847.2Standard non polar33892256
Plerixafor,2TBDMS,isomer #5CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCCN([Si](C)(C)C(C)(C)C)CC17269.6Standard polar33892256
Plerixafor,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N1CCCN([Si](C)(C)C(C)(C)C)CCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCCNCC14854.9Semi standard non polar33892256
Plerixafor,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N1CCCN([Si](C)(C)C(C)(C)C)CCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCCNCC14838.6Standard non polar33892256
Plerixafor,2TBDMS,isomer #6CC(C)(C)[Si](C)(C)N1CCCN([Si](C)(C)C(C)(C)C)CCN(CC2=CC=C(CN3CCCNCCNCCCNCC3)C=C2)CCCNCC17285.0Standard polar33892256
Plerixafor,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCN([Si](C)(C)C(C)(C)C)CCCNCC3)C=C2)CCCNCC14859.0Semi standard non polar33892256
Plerixafor,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCN([Si](C)(C)C(C)(C)C)CCCNCC3)C=C2)CCCNCC14938.1Standard non polar33892256
Plerixafor,2TBDMS,isomer #7CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCN([Si](C)(C)C(C)(C)C)CCCNCC3)C=C2)CCCNCC17101.1Standard polar33892256
Plerixafor,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C(C)(C)C)CC3)C=C2)CCCNCC14813.0Semi standard non polar33892256
Plerixafor,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C(C)(C)C)CC3)C=C2)CCCNCC14842.6Standard non polar33892256
Plerixafor,2TBDMS,isomer #8CC(C)(C)[Si](C)(C)N1CCCNCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C(C)(C)C)CC3)C=C2)CCCNCC17254.6Standard polar33892256
Plerixafor,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C(C)(C)C)CC3)C=C2)CC14780.2Semi standard non polar33892256
Plerixafor,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C(C)(C)C)CC3)C=C2)CC14709.7Standard non polar33892256
Plerixafor,2TBDMS,isomer #9CC(C)(C)[Si](C)(C)N1CCCNCCNCCCN(CC2=CC=C(CN3CCCNCCNCCCN([Si](C)(C)C(C)(C)C)CC3)C=C2)CC17395.1Standard polar33892256
Plerixafor,3TBDMS,isomer #1CC(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)CCNCCCNCC15096.4Semi standard non polar33892256
Plerixafor,3TBDMS,isomer #1CC(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)CCNCCCNCC15129.4Standard non polar33892256
Plerixafor,3TBDMS,isomer #1CC(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)CCNCCCNCC16836.0Standard polar33892256
Plerixafor,3TBDMS,isomer #10CC(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)CCCNCC15058.9Semi standard non polar33892256
Plerixafor,3TBDMS,isomer #10CC(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)CCCNCC14990.9Standard non polar33892256
Plerixafor,3TBDMS,isomer #10CC(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)CCCNCC16989.3Standard polar33892256
Plerixafor,3TBDMS,isomer #2CC(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)CCNCCCNCC15095.8Semi standard non polar33892256
Plerixafor,3TBDMS,isomer #2CC(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)CCNCCCNCC15123.1Standard non polar33892256
Plerixafor,3TBDMS,isomer #2CC(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)CCNCCCNCC16839.4Standard polar33892256
Plerixafor,3TBDMS,isomer #3CC(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)CCNCCCNCC15120.8Semi standard non polar33892256
Plerixafor,3TBDMS,isomer #3CC(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)CCNCCCNCC15122.7Standard non polar33892256
Plerixafor,3TBDMS,isomer #3CC(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)CCNCCCNCC16855.2Standard polar33892256
Plerixafor,3TBDMS,isomer #4CC(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)CCCNCC15081.8Semi standard non polar33892256
Plerixafor,3TBDMS,isomer #4CC(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)CCCNCC15126.5Standard non polar33892256
Plerixafor,3TBDMS,isomer #4CC(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)CCCNCC16811.3Standard polar33892256
Plerixafor,3TBDMS,isomer #5CC(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)CCCNCC15083.3Semi standard non polar33892256
Plerixafor,3TBDMS,isomer #5CC(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)CCCNCC15120.0Standard non polar33892256
Plerixafor,3TBDMS,isomer #5CC(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)CCCNCC16814.8Standard polar33892256
Plerixafor,3TBDMS,isomer #6CC(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)CCCNCC15034.3Semi standard non polar33892256
Plerixafor,3TBDMS,isomer #6CC(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)CCCNCC14991.0Standard non polar33892256
Plerixafor,3TBDMS,isomer #6CC(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)CCCNCC16974.5Standard polar33892256
Plerixafor,3TBDMS,isomer #7CC(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)CC15037.6Semi standard non polar33892256
Plerixafor,3TBDMS,isomer #7CC(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)CC15000.6Standard non polar33892256
Plerixafor,3TBDMS,isomer #7CC(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)CC16973.5Standard polar33892256
Plerixafor,3TBDMS,isomer #8CC(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)CC15071.9Semi standard non polar33892256
Plerixafor,3TBDMS,isomer #8CC(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)CC14991.3Standard non polar33892256
Plerixafor,3TBDMS,isomer #8CC(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)CC17017.6Standard polar33892256
Plerixafor,3TBDMS,isomer #9CC(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)CCCNCC15106.3Semi standard non polar33892256
Plerixafor,3TBDMS,isomer #9CC(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)CCCNCC15119.6Standard non polar33892256
Plerixafor,3TBDMS,isomer #9CC(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)CCCNCC16830.7Standard polar33892256
Spectra

GC-MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted GC-MSPredicted GC-MS Spectrum - Plerixafor GC-MS (Non-derivatized) - 70eV, Positivesplash10-0udi-1697050000-f5d2d801403d4ca1fac22017-09-01Wishart LabView Spectrum

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Plerixafor 10V, Positive-QTOFsplash10-0udi-3305690000-8b1839aab22b9234977b2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Plerixafor 20V, Positive-QTOFsplash10-0udi-2119230000-d6684086ac6f6cdefe472016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Plerixafor 40V, Positive-QTOFsplash10-0udi-6219400000-0f492ce3c99d5723568a2016-08-01Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Plerixafor 10V, Negative-QTOFsplash10-0udi-0100190000-61c3b70d31c0660f4c342016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Plerixafor 20V, Negative-QTOFsplash10-0fk9-0200920000-075cb7149428dfc32da82016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Plerixafor 40V, Negative-QTOFsplash10-000l-3309400000-dd6ca13528fa27e0cca72016-08-03Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Plerixafor 10V, Positive-QTOFsplash10-0udi-0000090000-f96651fdcc3529f45e1c2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Plerixafor 20V, Positive-QTOFsplash10-0udi-0000090000-f96651fdcc3529f45e1c2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Plerixafor 40V, Positive-QTOFsplash10-01ot-0950000000-aaf85046f51d6a6ec0b52021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Plerixafor 10V, Negative-QTOFsplash10-0udi-0000090000-bc62744a6284174ba7842021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Plerixafor 20V, Negative-QTOFsplash10-0udi-0100090000-717df0f4da7938b8ce9e2021-10-11Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - Plerixafor 40V, Negative-QTOFsplash10-0002-0900000000-6a53e9136e708d1e8f2d2021-10-11Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-16Wishart LabView Spectrum
Biological Properties
Cellular Locations
  • Membrane
Biospecimen Locations
  • Blood
  • Urine
Tissue LocationsNot Available
Pathways
Normal Concentrations
BiospecimenStatusValueAgeSexConditionReferenceDetails
BloodExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB06809 details
UrineExpected but not QuantifiedNot QuantifiedNot AvailableNot AvailableTaking drug identified by DrugBank entry DB06809 details
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB06809
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID58531
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPlerixafor
METLIN IDNot Available
PubChem Compound65015
PDB IDNot Available
ChEBI ID120346
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General References
  1. 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 ]
  2. 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 ]
  3. 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 ]
  4. 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 ]
  5. 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 ]
  6. 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 ]
  7. 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
  1. 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 ]