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Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2012-09-06 15:00:15 UTC

Update Date

2021-09-14 14:59:50 UTC

HMDB ID

HMDB0013863

Secondary Accession Numbers

HMDB13863

Metabolite Identification

Common Name

AFN911

Description

AFN911 is a cytochrome P450 (CYP2D6) metabolite of Imatinib. Imatinib is a tyrosine kinase inhibitor, which is used to treat chronic myelogenous leukemia (CML) with BCR-ABL activity, gastrointestinal stromal tumors and acute lymphocytic leukemia (ALL). AFN911 is a 2-phenyl amino pyrimidine derivative. AFN911 is only found in individuals who have consumed or received the drug Imatinib.

Structure

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

  Mrv0541 06151316222D          

 38 42  0  0  0  0            999 V2000
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   14.4335   -2.7914    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.1467   -1.1414    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8612   -2.3789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1 38  1  0  0  0  0
M  END

HMDB0013863
     RDKit          3D
AFN911
 71 75  0  0  0  0  0  0  0  0999 V2000
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M  END

  Mrv0541 06151316222D          

 38 42  0  0  0  0            999 V2000
    5.1454   -4.0289    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 27 18  1  0  0  0  0
 27 21  1  0  0  0  0
 28 23  1  0  0  0  0
 30 12  2  0  0  0  0
 30 19  1  0  0  0  0
 31 13  1  0  0  0  0
 31 29  2  0  0  0  0
 32 25  1  0  0  0  0
 32 28  1  0  0  0  0
 33 26  2  0  0  0  0
 33 29  1  0  0  0  0
 34 27  1  0  0  0  0
 34 29  1  0  0  0  0
 35  2  1  0  0  0  0
 35 14  1  0  0  0  0
 35 15  1  0  0  0  0
 36 16  1  0  0  0  0
 36 17  1  0  0  0  0
 36 20  1  0  0  0  0
 37 28  2  0  0  0  0
  1 38  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0013863

> <DATABASE_NAME>
hmdb

> <SMILES>
CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)C(CO)C=C2)CC1

> <INCHI_IDENTIFIER>
InChI=1S/C29H33N7O2/c1-35-13-15-36(16-14-35)19-21-4-6-22(7-5-21)28(38)32-25-9-8-24(20-37)27(17-25)34-29-31-12-10-26(33-29)23-3-2-11-30-18-23/h2-12,17-18,24,27,37H,13-16,19-20H2,1H3,(H,32,38)(H,31,33,34)

> <INCHI_KEY>
JBSTUPHUZMAVFU-UHFFFAOYSA-N

> <FORMULA>
C29H33N7O2

> <MOLECULAR_WEIGHT>
511.618

> <EXACT_MASS>
511.269573335

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_AVERAGE_POLARIZABILITY>
57.227092063530066

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[4-(hydroxymethyl)-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}cyclohexa-1,5-dien-1-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

> <ALOGPS_LOGP>
2.43

> <JCHEM_LOGP>
1.371398058333333

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.28087396499932

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.414071400879607

> <JCHEM_PKA_STRONGEST_BASIC>
8.293084240284632

> <JCHEM_POLAR_SURFACE_AREA>
106.51

> <JCHEM_REFRACTIVITY>
153.12120000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.33e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[4-(hydroxymethyl)-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}cyclohexa-1,5-dien-1-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0013863
     RDKit          3D
AFN911
 71 75  0  0  0  0  0  0  0  0999 V2000
   10.2000   -1.5854    2.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0066   -2.0411    1.8537 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1729   -2.4030    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5529   -1.3678   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0996   -1.2660   -0.2580 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6420    0.0325   -0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1643    0.0748   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3516   -1.0252   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9670   -0.9421   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390    0.2803   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954    0.4524   -0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062   -0.0613    0.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321    1.1718   -1.4471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1424    1.4566   -1.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0810    1.1480   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5072    1.4787   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464    0.6131   -0.0414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7149    0.9679    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2435    2.0828   -0.3799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5214    2.4481   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3630    1.6498    0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8438    0.5190    1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6617   -0.3584    1.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1224   -1.5091    2.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9390   -2.2830    3.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2572   -1.9814    3.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7593   -0.8694    3.0273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9719   -0.0770    2.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5408    0.2193    0.9116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9705    1.6765   -2.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6512    0.4045   -2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0832    0.6266   -4.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9057    2.0716   -3.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371    1.9607   -2.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258    1.4018   -0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4933    1.3056   -0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7309   -1.4854    1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8743   -1.1769    2.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0045   -0.7150    3.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9778   -1.2610    1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5889   -2.4140    3.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2683   -2.3871    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7309   -3.3974    0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7204   -1.6745   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0221   -0.3797   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0358    0.2974   -1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0335    0.7595    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068   -2.0024   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615   -1.8498   -0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676    1.5629   -2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840    0.6003    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5918    2.5139   -0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888   -0.2522    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9403    3.3443   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3769    1.9657    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0924   -1.7437    2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5514   -3.2019    3.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8832   -2.6288    4.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4850    0.8085    1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7372    2.4871   -2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5197    0.1963   -2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9118   -0.4193   -2.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1543    1.5910   -4.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596    2.4769   -4.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    2.2566   -3.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6564    2.3952   -0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1389    2.1824   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9141   -0.7885    1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3648   -2.5130    1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4953   -1.2943    3.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1658   -0.1253    1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 22 29  2  0
 16 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  2  0
 10 35  1  0
 35 36  2  0
  5 37  1  0
 37 38  1  0
 38  2  1  0
 36  7  1  0
 34 14  1  0
 29 18  1  0
 28 23  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  6 46  1  0
  6 47  1  0
  8 48  1  0
  9 49  1  0
 13 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 20 54  1  0
 21 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 28 59  1  0
 30 60  1  0
 31 61  1  0
 31 62  1  0
 32 63  1  0
 33 64  1  0
 34 65  1  0
 35 66  1  0
 36 67  1  0
 37 68  1  0
 37 69  1  0
 38 70  1  0
 38 71  1  0
M  END

HEADER    PROTEIN                                 15-JUN-13   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   15-JUN-13         0                                  
HETATM    1  C   UNK     0       9.605  -7.521   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0      26.943  -5.211   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0       8.271 -11.371   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       8.271  -9.831   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0      12.272  -7.521   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0      18.941  -2.131   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      20.274  -4.441   0.000  0.00  0.00           C+0
HETATM    8  C   UNK     0      17.607  -2.901   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      18.941  -5.211   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      13.606  -6.751   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       5.604  -6.751   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       6.938 -12.141   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       5.604  -5.211   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      25.609  -2.901   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      24.275  -5.211   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      24.275  -2.131   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      22.942  -4.441   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      12.272  -4.441   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       5.604  -9.831   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      21.608  -2.131   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0      10.938  -6.751   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      20.274  -2.901   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      17.607  -4.441   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0       6.938  -9.061   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      13.606  -5.211   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       6.938  -7.521   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      10.938  -5.211   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0      16.273  -5.211   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       8.271  -5.211   0.000  0.00  0.00           C+0
HETATM   30  N   UNK     0       5.604 -11.371   0.000  0.00  0.00           N+0
HETATM   31  N   UNK     0       6.938  -4.441   0.000  0.00  0.00           N+0
HETATM   32  N   UNK     0      14.940  -4.441   0.000  0.00  0.00           N+0
HETATM   33  N   UNK     0       8.271  -6.751   0.000  0.00  0.00           N+0
HETATM   34  N   UNK     0       9.605  -4.441   0.000  0.00  0.00           N+0
HETATM   35  N   UNK     0      25.609  -4.441   0.000  0.00  0.00           N+0
HETATM   36  N   UNK     0      22.942  -2.901   0.000  0.00  0.00           N+0
HETATM   37  O   UNK     0      16.273  -6.751   0.000  0.00  0.00           O+0
HETATM   38  O   UNK     0       9.605  -9.061   0.000  0.00  0.00           O+0
CONECT    1   21   38                                                       
CONECT    2   35                                                            
CONECT    3    4   12                                                       
CONECT    4    3   24                                                       
CONECT    5   10   21                                                       
CONECT    6    8   22                                                       
CONECT    7    9   22                                                       
CONECT    8    6   23                                                       
CONECT    9    7   23                                                       
CONECT   10    5   25                                                       
CONECT   11   13   26                                                       
CONECT   12    3   30                                                       
CONECT   13   11   31                                                       
CONECT   14   16   35                                                       
CONECT   15   17   35                                                       
CONECT   16   14   36                                                       
CONECT   17   15   36                                                       
CONECT   18   25   27                                                       
CONECT   19   24   30                                                       
CONECT   20   22   36                                                       
CONECT   21    1    5   27                                                  
CONECT   22    6    7   20                                                  
CONECT   23    8    9   28                                                  
CONECT   24    4   19   26                                                  
CONECT   25   10   18   32                                                  
CONECT   26   11   24   33                                                  
CONECT   27   18   21   34                                                  
CONECT   28   23   32   37                                                  
CONECT   29   31   33   34                                                  
CONECT   30   12   19                                                       
CONECT   31   13   29                                                       
CONECT   32   25   28                                                       
CONECT   33   26   29                                                       
CONECT   34   27   29                                                       
CONECT   35    2   14   15                                                  
CONECT   36   16   17   20                                                  
CONECT   37   28                                                            
CONECT   38    1                                                            
MASTER        0    0    0    0    0    0    0    0   38    0   84    0
END

COMPND    HMDB0013863
HETATM    1  C1  UNL     1      10.200  -1.585   2.484  1.00  0.00           C  
HETATM    2  N1  UNL     1       9.007  -2.041   1.854  1.00  0.00           N  
HETATM    3  C2  UNL     1       9.173  -2.403   0.467  1.00  0.00           C  
HETATM    4  C3  UNL     1       8.553  -1.368  -0.411  1.00  0.00           C  
HETATM    5  N2  UNL     1       7.100  -1.266  -0.258  1.00  0.00           N  
HETATM    6  C4  UNL     1       6.642   0.032  -0.720  1.00  0.00           C  
HETATM    7  C5  UNL     1       5.164   0.075  -0.642  1.00  0.00           C  
HETATM    8  C6  UNL     1       4.352  -1.025  -0.483  1.00  0.00           C  
HETATM    9  C7  UNL     1       2.967  -0.942  -0.418  1.00  0.00           C  
HETATM   10  C8  UNL     1       2.339   0.280  -0.513  1.00  0.00           C  
HETATM   11  C9  UNL     1       0.895   0.452  -0.450  1.00  0.00           C  
HETATM   12  O1  UNL     1       0.306  -0.061   0.510  1.00  0.00           O  
HETATM   13  N3  UNL     1       0.232   1.172  -1.447  1.00  0.00           N  
HETATM   14  C10 UNL     1      -1.142   1.457  -1.574  1.00  0.00           C  
HETATM   15  C11 UNL     1      -2.081   1.148  -0.716  1.00  0.00           C  
HETATM   16  C12 UNL     1      -3.507   1.479  -0.871  1.00  0.00           C  
HETATM   17  N4  UNL     1      -4.346   0.613  -0.041  1.00  0.00           N  
HETATM   18  C13 UNL     1      -5.715   0.968   0.164  1.00  0.00           C  
HETATM   19  N5  UNL     1      -6.244   2.083  -0.380  1.00  0.00           N  
HETATM   20  C14 UNL     1      -7.521   2.448  -0.200  1.00  0.00           C  
HETATM   21  C15 UNL     1      -8.363   1.650   0.586  1.00  0.00           C  
HETATM   22  C16 UNL     1      -7.844   0.519   1.143  1.00  0.00           C  
HETATM   23  C17 UNL     1      -8.662  -0.358   1.980  1.00  0.00           C  
HETATM   24  C18 UNL     1      -8.122  -1.509   2.540  1.00  0.00           C  
HETATM   25  C19 UNL     1      -8.939  -2.283   3.320  1.00  0.00           C  
HETATM   26  C20 UNL     1     -10.257  -1.981   3.575  1.00  0.00           C  
HETATM   27  N6  UNL     1     -10.759  -0.869   3.027  1.00  0.00           N  
HETATM   28  C21 UNL     1      -9.972  -0.077   2.246  1.00  0.00           C  
HETATM   29  N7  UNL     1      -6.541   0.219   0.912  1.00  0.00           N  
HETATM   30  C22 UNL     1      -3.970   1.677  -2.242  1.00  0.00           C  
HETATM   31  C23 UNL     1      -4.651   0.404  -2.787  1.00  0.00           C  
HETATM   32  O2  UNL     1      -5.083   0.627  -4.091  1.00  0.00           O  
HETATM   33  C24 UNL     1      -2.906   2.072  -3.179  1.00  0.00           C  
HETATM   34  C25 UNL     1      -1.637   1.961  -2.873  1.00  0.00           C  
HETATM   35  C26 UNL     1       3.126   1.402  -0.672  1.00  0.00           C  
HETATM   36  C27 UNL     1       4.493   1.306  -0.735  1.00  0.00           C  
HETATM   37  C28 UNL     1       6.731  -1.485   1.132  1.00  0.00           C  
HETATM   38  C29 UNL     1       7.874  -1.177   2.079  1.00  0.00           C  
HETATM   39  H1  UNL     1      10.004  -0.715   3.144  1.00  0.00           H  
HETATM   40  H2  UNL     1      10.978  -1.261   1.755  1.00  0.00           H  
HETATM   41  H3  UNL     1      10.589  -2.414   3.136  1.00  0.00           H  
HETATM   42  H4  UNL     1      10.268  -2.387   0.261  1.00  0.00           H  
HETATM   43  H5  UNL     1       8.731  -3.397   0.259  1.00  0.00           H  
HETATM   44  H6  UNL     1       8.720  -1.675  -1.476  1.00  0.00           H  
HETATM   45  H7  UNL     1       9.022  -0.380  -0.287  1.00  0.00           H  
HETATM   46  H8  UNL     1       7.036   0.297  -1.703  1.00  0.00           H  
HETATM   47  H9  UNL     1       7.034   0.760   0.051  1.00  0.00           H  
HETATM   48  H10 UNL     1       4.807  -2.002  -0.415  1.00  0.00           H  
HETATM   49  H11 UNL     1       2.362  -1.850  -0.290  1.00  0.00           H  
HETATM   50  H12 UNL     1       0.868   1.563  -2.216  1.00  0.00           H  
HETATM   51  H13 UNL     1      -1.784   0.600   0.193  1.00  0.00           H  
HETATM   52  H14 UNL     1      -3.592   2.514  -0.359  1.00  0.00           H  
HETATM   53  H15 UNL     1      -3.989  -0.252   0.409  1.00  0.00           H  
HETATM   54  H16 UNL     1      -7.940   3.344  -0.640  1.00  0.00           H  
HETATM   55  H17 UNL     1      -9.377   1.966   0.713  1.00  0.00           H  
HETATM   56  H18 UNL     1      -7.092  -1.744   2.340  1.00  0.00           H  
HETATM   57  H19 UNL     1      -8.551  -3.202   3.783  1.00  0.00           H  
HETATM   58  H20 UNL     1     -10.883  -2.629   4.209  1.00  0.00           H  
HETATM   59  H21 UNL     1     -10.485   0.808   1.849  1.00  0.00           H  
HETATM   60  H22 UNL     1      -4.737   2.487  -2.280  1.00  0.00           H  
HETATM   61  H23 UNL     1      -5.520   0.196  -2.164  1.00  0.00           H  
HETATM   62  H24 UNL     1      -3.912  -0.419  -2.821  1.00  0.00           H  
HETATM   63  H25 UNL     1      -5.154   1.591  -4.260  1.00  0.00           H  
HETATM   64  H26 UNL     1      -3.160   2.477  -4.178  1.00  0.00           H  
HETATM   65  H27 UNL     1      -0.868   2.257  -3.612  1.00  0.00           H  
HETATM   66  H28 UNL     1       2.656   2.395  -0.749  1.00  0.00           H  
HETATM   67  H29 UNL     1       5.139   2.182  -0.861  1.00  0.00           H  
HETATM   68  H30 UNL     1       5.914  -0.789   1.386  1.00  0.00           H  
HETATM   69  H31 UNL     1       6.365  -2.513   1.254  1.00  0.00           H  
HETATM   70  H32 UNL     1       7.495  -1.294   3.104  1.00  0.00           H  
HETATM   71  H33 UNL     1       8.166  -0.125   1.933  1.00  0.00           H  
CONECT    1    2   39   40   41
CONECT    2    3   38
CONECT    3    4   42   43
CONECT    4    5   44   45
CONECT    5    6   37
CONECT    6    7   46   47
CONECT    7    8    8   36
CONECT    8    9   48
CONECT    9   10   10   49
CONECT   10   11   35
CONECT   11   12   12   13
CONECT   13   14   50
CONECT   14   15   15   34
CONECT   15   16   51
CONECT   16   17   30   52
CONECT   17   18   53
CONECT   18   19   19   29
CONECT   19   20
CONECT   20   21   21   54
CONECT   21   22   55
CONECT   22   23   29   29
CONECT   23   24   24   28
CONECT   24   25   56
CONECT   25   26   26   57
CONECT   26   27   58
CONECT   27   28   28
CONECT   28   59
CONECT   30   31   33   60
CONECT   31   32   61   62
CONECT   32   63
CONECT   33   34   34   64
CONECT   34   65
CONECT   35   36   36   66
CONECT   36   67
CONECT   37   38   68   69
CONECT   38   70   71
END

HMDB0013863
     RDKit          3D
AFN911
 71 75  0  0  0  0  0  0  0  0999 V2000
   10.2000   -1.5854    2.4841 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0066   -2.0411    1.8537 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.1729   -2.4030    0.4665 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5529   -1.3678   -0.4110 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0996   -1.2660   -0.2580 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6420    0.0325   -0.7203 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1643    0.0748   -0.6417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3516   -1.0252   -0.4832 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9670   -0.9421   -0.4182 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3390    0.2803   -0.5132 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954    0.4524   -0.4497 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3062   -0.0613    0.5097 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2321    1.1718   -1.4471 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1424    1.4566   -1.5737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0810    1.1480   -0.7159 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5072    1.4787   -0.8714 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3464    0.6131   -0.0414 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7149    0.9679    0.1636 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2435    2.0828   -0.3799 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5214    2.4481   -0.1996 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3630    1.6498    0.5856 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8438    0.5190    1.1426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.6617   -0.3584    1.9802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.1224   -1.5091    2.5405 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9390   -2.2830    3.3200 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.2572   -1.9814    3.5755 C   0  0  0  0  0  0  0  0  0  0  0  0
  -10.7593   -0.8694    3.0273 N   0  0  0  0  0  0  0  0  0  0  0  0
   -9.9719   -0.0770    2.2458 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5408    0.2193    0.9116 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9705    1.6765   -2.2415 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6512    0.4045   -2.7874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0832    0.6266   -4.0912 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9057    2.0716   -3.1794 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6371    1.9607   -2.8732 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1258    1.4018   -0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4933    1.3056   -0.7346 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7309   -1.4854    1.1324 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8743   -1.1769    2.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0045   -0.7150    3.1438 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9778   -1.2610    1.7547 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5889   -2.4140    3.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.2683   -2.3871    0.2615 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7309   -3.3974    0.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7204   -1.6745   -1.4764 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0221   -0.3797   -0.2873 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0358    0.2974   -1.7026 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0335    0.7595    0.0508 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8068   -2.0024   -0.4153 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3615   -1.8498   -0.2904 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8676    1.5629   -2.2163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7840    0.6003    0.1935 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5918    2.5139   -0.3587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9888   -0.2522    0.4093 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9403    3.3443   -0.6398 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.3769    1.9657    0.7126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0924   -1.7437    2.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.5514   -3.2019    3.7828 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.8832   -2.6288    4.2086 H   0  0  0  0  0  0  0  0  0  0  0  0
  -10.4850    0.8085    1.8487 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7372    2.4871   -2.2797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5197    0.1963   -2.1636 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9118   -0.4193   -2.8213 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1543    1.5910   -4.2604 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1596    2.4769   -4.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8675    2.2566   -3.6118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6564    2.3952   -0.7490 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1389    2.1824   -0.8606 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9141   -0.7885    1.3857 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3648   -2.5130    1.2536 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4953   -1.2943    3.1041 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1658   -0.1253    1.9328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  2  0
 10 11  1  0
 11 12  2  0
 11 13  1  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  2  0
 21 22  1  0
 22 23  1  0
 23 24  2  0
 24 25  1  0
 25 26  2  0
 26 27  1  0
 27 28  2  0
 22 29  2  0
 16 30  1  0
 30 31  1  0
 31 32  1  0
 30 33  1  0
 33 34  2  0
 10 35  1  0
 35 36  2  0
  5 37  1  0
 37 38  1  0
 38  2  1  0
 36  7  1  0
 34 14  1  0
 29 18  1  0
 28 23  1  0
  1 39  1  0
  1 40  1  0
  1 41  1  0
  3 42  1  0
  3 43  1  0
  4 44  1  0
  4 45  1  0
  6 46  1  0
  6 47  1  0
  8 48  1  0
  9 49  1  0
 13 50  1  0
 15 51  1  0
 16 52  1  0
 17 53  1  0
 20 54  1  0
 21 55  1  0
 24 56  1  0
 25 57  1  0
 26 58  1  0
 28 59  1  0
 30 60  1  0
 31 61  1  0
 31 62  1  0
 32 63  1  0
 33 64  1  0
 34 65  1  0
 35 66  1  0
 36 67  1  0
 37 68  1  0
 37 69  1  0
 38 70  1  0
 38 71  1  0
M  END

View in JSmol View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₂₉H₃₃N₇O₂

Average Molecular Weight

511.618

Monoisotopic Molecular Weight

511.269573335

IUPAC Name

N-[4-(hydroxymethyl)-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}cyclohexa-1,5-dien-1-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

Traditional Name

N-[4-(hydroxymethyl)-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}cyclohexa-1,5-dien-1-yl]-4-[(4-methylpiperazin-1-yl)methyl]benzamide

CAS Registry Number

Not Available

SMILES

CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)C(CO)C=C2)CC1

InChI Identifier

InChI=1S/C29H33N7O2/c1-35-13-15-36(16-14-35)19-21-4-6-22(7-5-21)28(38)32-25-9-8-24(20-37)27(17-25)34-29-31-12-10-26(33-29)23-3-2-11-30-18-23/h2-12,17-18,24,27,37H,13-16,19-20H2,1H3,(H,32,38)(H,31,33,34)

InChI Key

JBSTUPHUZMAVFU-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyridinylpyrimidines. Pyridinylpyrimidines are compounds containing a pyridinylpyrimidine skeleton, which consists of a pyridine linked (not fused) to a pyrimidine by a bond.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Pyridinylpyrimidines

Alternative Parents

Substituents

Pyridinylpyrimidine
Benzamide
Benzoic acid or derivatives
Benzoyl
Benzylamine
Phenylmethylamine
Aminopyrimidine
Aralkylamine
Secondary aliphatic/aromatic amine
N-alkylpiperazine
N-methylpiperazine
Monocyclic benzene moiety
1,4-diazinane
Piperazine
Pyridine
Benzenoid
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Carboxylic acid derivative
Secondary amine
Azacycle
Organonitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Alcohol
Organic oxygen compound
Organooxygen compound
Primary alcohol
Organic nitrogen compound
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)

Organ

Liver (HMDB: HMDB0013863)
Kidney (HMDB: HMDB0013863)

Excreta

Biofluid or Excreta

Urine (PMID: 21059682)

Cellular substructure

Extracellular (HMDB: HMDB0013863)

Source

Endogenous

Endogenous (HMDB: HMDB0013863)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

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	0.053 g/L	ALOGPS
logP	2.43	ALOGPS
logP	1.37	ChemAxon
logS	-4	ALOGPS
pKa (Strongest Acidic)	13.41	ChemAxon
pKa (Strongest Basic)	8.29	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	106.51 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	153.12 m³·mol⁻¹	ChemAxon
Polarizability	57.23 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	224.321	31661259
DarkChem	[M-H]-	224.986	31661259
DeepCCS	[M+H]+	217.634	30932474
DeepCCS	[M-H]-	215.239	30932474
DeepCCS	[M-2H]-	248.122	30932474
DeepCCS	[M+Na]+	223.547	30932474
AllCCS	[M+H]+	225.8	32859911
AllCCS	[M+H-H2O]+	224.2	32859911
AllCCS	[M+NH4]+	227.2	32859911
AllCCS	[M+Na]+	227.6	32859911
AllCCS	[M-H]-	209.7	32859911
AllCCS	[M+Na-2H]-	211.3	32859911
AllCCS	[M+HCOO]-	213.3	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
AFN911	CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)C(CO)C=C2)CC1	5676.1	Standard polar	33892256
AFN911	CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)C(CO)C=C2)CC1	4317.1	Standard non polar	33892256
AFN911	CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)C(CO)C=C2)CC1	5196.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
AFN911,1TMS,isomer #1	CN1CCN(CC2=CC=C(C(=O)NC3=CC(NC4=NC=CC(C5=CC=CN=C5)=N4)C(CO[Si](C)(C)C)C=C3)C=C2)CC1	4830.2	Semi standard non polar	33892256
AFN911,1TMS,isomer #2	CN1CCN(CC2=CC=C(C(=O)N(C3=CC(NC4=NC=CC(C5=CC=CN=C5)=N4)C(CO)C=C3)[Si](C)(C)C)C=C2)CC1	4659.8	Semi standard non polar	33892256
AFN911,1TMS,isomer #3	CN1CCN(CC2=CC=C(C(=O)NC3=CC(N(C4=NC=CC(C5=CC=CN=C5)=N4)[Si](C)(C)C)C(CO)C=C3)C=C2)CC1	4751.4	Semi standard non polar	33892256
AFN911,2TMS,isomer #1	CN1CCN(CC2=CC=C(C(=O)N(C3=CC(NC4=NC=CC(C5=CC=CN=C5)=N4)C(CO[Si](C)(C)C)C=C3)[Si](C)(C)C)C=C2)CC1	4580.5	Semi standard non polar	33892256
AFN911,2TMS,isomer #1	CN1CCN(CC2=CC=C(C(=O)N(C3=CC(NC4=NC=CC(C5=CC=CN=C5)=N4)C(CO[Si](C)(C)C)C=C3)[Si](C)(C)C)C=C2)CC1	3639.8	Standard non polar	33892256
AFN911,2TMS,isomer #1	CN1CCN(CC2=CC=C(C(=O)N(C3=CC(NC4=NC=CC(C5=CC=CN=C5)=N4)C(CO[Si](C)(C)C)C=C3)[Si](C)(C)C)C=C2)CC1	6094.0	Standard polar	33892256
AFN911,2TMS,isomer #2	CN1CCN(CC2=CC=C(C(=O)NC3=CC(N(C4=NC=CC(C5=CC=CN=C5)=N4)[Si](C)(C)C)C(CO[Si](C)(C)C)C=C3)C=C2)CC1	4698.2	Semi standard non polar	33892256
AFN911,2TMS,isomer #2	CN1CCN(CC2=CC=C(C(=O)NC3=CC(N(C4=NC=CC(C5=CC=CN=C5)=N4)[Si](C)(C)C)C(CO[Si](C)(C)C)C=C3)C=C2)CC1	3736.1	Standard non polar	33892256
AFN911,2TMS,isomer #2	CN1CCN(CC2=CC=C(C(=O)NC3=CC(N(C4=NC=CC(C5=CC=CN=C5)=N4)[Si](C)(C)C)C(CO[Si](C)(C)C)C=C3)C=C2)CC1	6121.3	Standard polar	33892256
AFN911,2TMS,isomer #3	CN1CCN(CC2=CC=C(C(=O)N(C3=CC(N(C4=NC=CC(C5=CC=CN=C5)=N4)[Si](C)(C)C)C(CO)C=C3)[Si](C)(C)C)C=C2)CC1	4482.0	Semi standard non polar	33892256
AFN911,2TMS,isomer #3	CN1CCN(CC2=CC=C(C(=O)N(C3=CC(N(C4=NC=CC(C5=CC=CN=C5)=N4)[Si](C)(C)C)C(CO)C=C3)[Si](C)(C)C)C=C2)CC1	3684.9	Standard non polar	33892256
AFN911,2TMS,isomer #3	CN1CCN(CC2=CC=C(C(=O)N(C3=CC(N(C4=NC=CC(C5=CC=CN=C5)=N4)[Si](C)(C)C)C(CO)C=C3)[Si](C)(C)C)C=C2)CC1	6043.3	Standard polar	33892256
AFN911,3TMS,isomer #1	CN1CCN(CC2=CC=C(C(=O)N(C3=CC(N(C4=NC=CC(C5=CC=CN=C5)=N4)[Si](C)(C)C)C(CO[Si](C)(C)C)C=C3)[Si](C)(C)C)C=C2)CC1	4484.3	Semi standard non polar	33892256
AFN911,3TMS,isomer #1	CN1CCN(CC2=CC=C(C(=O)N(C3=CC(N(C4=NC=CC(C5=CC=CN=C5)=N4)[Si](C)(C)C)C(CO[Si](C)(C)C)C=C3)[Si](C)(C)C)C=C2)CC1	3683.9	Standard non polar	33892256
AFN911,3TMS,isomer #1	CN1CCN(CC2=CC=C(C(=O)N(C3=CC(N(C4=NC=CC(C5=CC=CN=C5)=N4)[Si](C)(C)C)C(CO[Si](C)(C)C)C=C3)[Si](C)(C)C)C=C2)CC1	5713.8	Standard polar	33892256
AFN911,1TBDMS,isomer #1	CN1CCN(CC2=CC=C(C(=O)NC3=CC(NC4=NC=CC(C5=CC=CN=C5)=N4)C(CO[Si](C)(C)C(C)(C)C)C=C3)C=C2)CC1	5026.4	Semi standard non polar	33892256
AFN911,1TBDMS,isomer #2	CN1CCN(CC2=CC=C(C(=O)N(C3=CC(NC4=NC=CC(C5=CC=CN=C5)=N4)C(CO)C=C3)[Si](C)(C)C(C)(C)C)C=C2)CC1	4835.4	Semi standard non polar	33892256
AFN911,1TBDMS,isomer #3	CN1CCN(CC2=CC=C(C(=O)NC3=CC(N(C4=NC=CC(C5=CC=CN=C5)=N4)[Si](C)(C)C(C)(C)C)C(CO)C=C3)C=C2)CC1	4926.1	Semi standard non polar	33892256
AFN911,2TBDMS,isomer #1	CN1CCN(CC2=CC=C(C(=O)N(C3=CC(NC4=NC=CC(C5=CC=CN=C5)=N4)C(CO[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C=C2)CC1	4907.1	Semi standard non polar	33892256
AFN911,2TBDMS,isomer #1	CN1CCN(CC2=CC=C(C(=O)N(C3=CC(NC4=NC=CC(C5=CC=CN=C5)=N4)C(CO[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C=C2)CC1	4198.0	Standard non polar	33892256
AFN911,2TBDMS,isomer #1	CN1CCN(CC2=CC=C(C(=O)N(C3=CC(NC4=NC=CC(C5=CC=CN=C5)=N4)C(CO[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C=C2)CC1	6125.3	Standard polar	33892256
AFN911,2TBDMS,isomer #2	CN1CCN(CC2=CC=C(C(=O)NC3=CC(N(C4=NC=CC(C5=CC=CN=C5)=N4)[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)C=C3)C=C2)CC1	5048.8	Semi standard non polar	33892256
AFN911,2TBDMS,isomer #2	CN1CCN(CC2=CC=C(C(=O)NC3=CC(N(C4=NC=CC(C5=CC=CN=C5)=N4)[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)C=C3)C=C2)CC1	4365.7	Standard non polar	33892256
AFN911,2TBDMS,isomer #2	CN1CCN(CC2=CC=C(C(=O)NC3=CC(N(C4=NC=CC(C5=CC=CN=C5)=N4)[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)C=C3)C=C2)CC1	6189.4	Standard polar	33892256
AFN911,2TBDMS,isomer #3	CN1CCN(CC2=CC=C(C(=O)N(C3=CC(N(C4=NC=CC(C5=CC=CN=C5)=N4)[Si](C)(C)C(C)(C)C)C(CO)C=C3)[Si](C)(C)C(C)(C)C)C=C2)CC1	4811.1	Semi standard non polar	33892256
AFN911,2TBDMS,isomer #3	CN1CCN(CC2=CC=C(C(=O)N(C3=CC(N(C4=NC=CC(C5=CC=CN=C5)=N4)[Si](C)(C)C(C)(C)C)C(CO)C=C3)[Si](C)(C)C(C)(C)C)C=C2)CC1	4178.8	Standard non polar	33892256
AFN911,2TBDMS,isomer #3	CN1CCN(CC2=CC=C(C(=O)N(C3=CC(N(C4=NC=CC(C5=CC=CN=C5)=N4)[Si](C)(C)C(C)(C)C)C(CO)C=C3)[Si](C)(C)C(C)(C)C)C=C2)CC1	6043.4	Standard polar	33892256
AFN911,3TBDMS,isomer #1	CN1CCN(CC2=CC=C(C(=O)N(C3=CC(N(C4=NC=CC(C5=CC=CN=C5)=N4)[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C=C2)CC1	4937.4	Semi standard non polar	33892256
AFN911,3TBDMS,isomer #1	CN1CCN(CC2=CC=C(C(=O)N(C3=CC(N(C4=NC=CC(C5=CC=CN=C5)=N4)[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C=C2)CC1	4419.2	Standard non polar	33892256
AFN911,3TBDMS,isomer #1	CN1CCN(CC2=CC=C(C(=O)N(C3=CC(N(C4=NC=CC(C5=CC=CN=C5)=N4)[Si](C)(C)C(C)(C)C)C(CO[Si](C)(C)C(C)(C)C)C=C3)[Si](C)(C)C(C)(C)C)C=C2)CC1	5739.9	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - AFN911 GC-MS (Non-derivatized) - 70eV, Positive	splash10-030s-4550900000-a183b3890751ee842efe	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - AFN911 GC-MS (1 TMS) - 70eV, Positive	splash10-01b9-9432360000-4daad6d13a45784a1bd6	2017-10-06	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 - AFN911 10V, Positive-QTOF	splash10-03dl-0141950000-5784bff626ddb7959af2	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AFN911 20V, Positive-QTOF	splash10-0296-0493600000-6f52d14414befcadd87b	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AFN911 40V, Positive-QTOF	splash10-02mi-2920000000-6d51f5ab910b8f9ff567	2016-08-01	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AFN911 10V, Negative-QTOF	splash10-03di-1110590000-d515217669cc9b42ffd8	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AFN911 20V, Negative-QTOF	splash10-001i-5332920000-8086a009c4f1b43406bf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AFN911 40V, Negative-QTOF	splash10-006y-9420100000-a6e983614b417e6cf1bf	2016-08-03	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AFN911 10V, Positive-QTOF	splash10-03di-0000390000-90243c608f82e7d2e717	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AFN911 20V, Positive-QTOF	splash10-03di-0113930000-cef44672a5bfb1573386	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AFN911 40V, Positive-QTOF	splash10-0229-2902410000-cce3695aec9b083ff733	2021-09-23	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AFN911 10V, Negative-QTOF	splash10-03di-0000090000-1672730a1d9fa7c204dd	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AFN911 20V, Negative-QTOF	splash10-03ec-0017950000-3fd675677f347f8f1b44	2021-09-25	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - AFN911 40V, Negative-QTOF	splash10-01qi-1301900000-35cc55d1728740c22916	2021-09-25	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Extracellular

Biospecimen Locations

Blood
Urine

Tissue Locations

Kidney
Liver

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	21059682	details
Urine	Expected but not Quantified	Not Quantified	Not Available	Not Available	Taking drug identified by DrugBank entry	21059682	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

35032774

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

131750717

PDB ID

Not Available

ChEBI ID

Not Available

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

Not Available

Showing metabocard for AFN911 (HMDB0013863)

MOL for HMDB0013863 (AFN911)

3D MOL for HMDB0013863 (AFN911)

3D SDF for HMDB0013863 (AFN911)

3D-SDF for HMDB0013863 (AFN911)

PDB for HMDB0013863 (AFN911)

3D PDB for HMDB0013863 (AFN911)

SMILES for HMDB0013863 (AFN911)

INCHI for HMDB0013863 (AFN911)

Structure for HMDB0013863 (AFN911)

3D Structure for HMDB0013863 (AFN911)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra