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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-11 08:00:55 UTC

Update Date

2021-09-26 23:02:34 UTC

HMDB ID

HMDB0250867

Secondary Accession Numbers

None

Metabolite Identification

Common Name

Darapladib

Description

Darapladib belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond. Based on a literature review very few articles have been published on Darapladib. This compound has been identified in human blood as reported by (PMID: 31557052 ). Darapladib is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically Darapladib is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

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


  Mrv1652306131722002D          

 47 51  0  0  0  0            999 V2000
    3.2704   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.5079   -1.0461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 31 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 30 47  1  0  0  0  0
M  END

HMDB0250867
     RDKit          3D
Darapladib
 85 89  0  0  0  0  0  0  0  0999 V2000
    2.5260    5.8288   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    5.3222   -0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1007    4.2518   -1.8648 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803    4.3827   -3.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245    5.2606   -3.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3503    2.9050   -1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2478    2.6086   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278    1.2853    0.1757 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6109    0.8723    1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922    0.0091    1.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
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 47 85  1  0
M  END


  Mrv1652306131722002D          

 47 51  0  0  0  0            999 V2000
    3.2704   -0.3316    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3329    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    0.3829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5079    1.8118    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7454    1.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0954    2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2704    2.5263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.2408    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.0954   -6.0474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    7.7899   -3.7324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8761   -2.9119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
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 31 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  1  0  0  0  0
 30 47  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0250867

> <DATABASE_NAME>
hmdb

> <SMILES>
CCN(CC)CCN(CC1=CC=C(C=C1)C1=CC=C(C=C1)C(F)(F)F)C(=O)CN1C2=C(CCC2)C(=O)N=C1SCC1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3

> <INCHI_KEY>
WDPFJWLDPVQCAJ-UHFFFAOYSA-N

> <FORMULA>
C36H38F4N4O2S

> <MOLECULAR_WEIGHT>
666.78

> <EXACT_MASS>
666.265160306

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
85

> <JCHEM_AVERAGE_POLARIZABILITY>
67.93238884679218

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-(diethylamino)ethyl]-2-(2-{[(4-fluorophenyl)methyl]sulfanyl}-4-oxo-1H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-1-yl)-N-{[4'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl]methyl}acetamide

> <ALOGPS_LOGP>
6.40

> <JCHEM_LOGP>
7.305826432666666

> <ALOGPS_LOGS>
-5.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.26572438174691

> <JCHEM_PKA_STRONGEST_BASIC>
8.314789564587585

> <JCHEM_POLAR_SURFACE_AREA>
56.22

> <JCHEM_REFRACTIVITY>
181.07889999999992

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.92e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
darapladib

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0250867
     RDKit          3D
Darapladib
 85 89  0  0  0  0  0  0  0  0999 V2000
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 47 85  1  0
M  END

HEADER    PROTEIN                                 13-JUN-17   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   13-JUN-17         0                                  
HETATM    1  C   UNK     0       6.105  -0.619   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       5.335  -1.953   0.000  0.00  0.00           C+0
HETATM    3  N   UNK     0       6.105  -3.286   0.000  0.00  0.00           N+0
HETATM    4  C   UNK     0       5.335  -4.620   0.000  0.00  0.00           C+0
HETATM    5  C   UNK     0       3.795  -4.620   0.000  0.00  0.00           C+0
HETATM    6  C   UNK     0       7.645  -3.286   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0       8.415  -1.953   0.000  0.00  0.00           C+0
HETATM    8  N   UNK     0       9.955  -1.953   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0      10.725  -0.619   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0       9.955   0.715   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0       8.415   0.715   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0       7.645   2.048   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0       8.415   3.382   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       9.955   3.382   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      10.725   2.048   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0       7.645   4.716   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       6.105   4.716   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       5.335   6.049   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       6.105   7.383   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       7.645   7.383   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       8.415   6.049   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       5.335   8.717   0.000  0.00  0.00           C+0
HETATM   23  F   UNK     0       4.565  10.050   0.000  0.00  0.00           F+0
HETATM   24  F   UNK     0       4.001   7.947   0.000  0.00  0.00           F+0
HETATM   25  F   UNK     0       6.668   9.487   0.000  0.00  0.00           F+0
HETATM   26  C   UNK     0      10.725  -3.286   0.000  0.00  0.00           C+0
HETATM   27  O   UNK     0      12.265  -3.286   0.000  0.00  0.00           O+0
HETATM   28  C   UNK     0       9.955  -4.620   0.000  0.00  0.00           C+0
HETATM   29  N   UNK     0      10.725  -5.954   0.000  0.00  0.00           N+0
HETATM   30  C   UNK     0      12.265  -5.954   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      13.035  -7.287   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0      12.265  -8.621   0.000  0.00  0.00           C+0
HETATM   33  O   UNK     0      13.035  -9.955   0.000  0.00  0.00           O+0
HETATM   34  N   UNK     0      10.725  -8.621   0.000  0.00  0.00           N+0
HETATM   35  C   UNK     0       9.955  -7.287   0.000  0.00  0.00           C+0
HETATM   36  S   UNK     0       8.415  -7.287   0.000  0.00  0.00           S+0
HETATM   37  C   UNK     0       7.645  -8.621   0.000  0.00  0.00           C+0
HETATM   38  C   UNK     0       8.415  -9.955   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       9.955  -9.955   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0      10.725 -11.288   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       9.955 -12.622   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       8.415 -12.622   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.645 -11.288   0.000  0.00  0.00           C+0
HETATM   44  F   UNK     0      10.725 -13.956   0.000  0.00  0.00           F+0
HETATM   45  C   UNK     0      14.541  -6.967   0.000  0.00  0.00           C+0
HETATM   46  C   UNK     0      14.702  -5.436   0.000  0.00  0.00           C+0
HETATM   47  C   UNK     0      13.295  -4.809   0.000  0.00  0.00           C+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4    6                                                  
CONECT    4    3    5                                                       
CONECT    5    4                                                            
CONECT    6    3    7                                                       
CONECT    7    6    8                                                       
CONECT    8    7    9   26                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11   15                                                  
CONECT   11   10   12                                                       
CONECT   12   11   13                                                       
CONECT   13   12   14   16                                                  
CONECT   14   13   15                                                       
CONECT   15   14   10                                                       
CONECT   16   13   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   24   25                                             
CONECT   23   22                                                            
CONECT   24   22                                                            
CONECT   25   22                                                            
CONECT   26    8   27   28                                                  
CONECT   27   26                                                            
CONECT   28   26   29                                                       
CONECT   29   28   30   35                                                  
CONECT   30   29   31   47                                                  
CONECT   31   30   32   45                                                  
CONECT   32   31   33   34                                                  
CONECT   33   32                                                            
CONECT   34   32   35                                                       
CONECT   35   34   29   36                                                  
CONECT   36   35   37                                                       
CONECT   37   36   38                                                       
CONECT   38   37   39   43                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42   44                                                  
CONECT   42   41   43                                                       
CONECT   43   42   38                                                       
CONECT   44   41                                                            
CONECT   45   31   46                                                       
CONECT   46   45   47                                                       
CONECT   47   46   30                                                       
MASTER        0    0    0    0    0    0    0    0   47    0  102    0
END

COMPND    HMDB0250867
HETATM    1  C1  UNL     1       2.526   5.829  -0.566  1.00  0.00           C  
HETATM    2  C2  UNL     1       1.176   5.322  -0.984  1.00  0.00           C  
HETATM    3  N1  UNL     1       1.101   4.252  -1.865  1.00  0.00           N  
HETATM    4  C3  UNL     1       1.480   4.383  -3.212  1.00  0.00           C  
HETATM    5  C4  UNL     1       0.525   5.261  -3.981  1.00  0.00           C  
HETATM    6  C5  UNL     1       1.350   2.905  -1.313  1.00  0.00           C  
HETATM    7  C6  UNL     1       0.248   2.609  -0.399  1.00  0.00           C  
HETATM    8  N2  UNL     1       0.028   1.285   0.176  1.00  0.00           N  
HETATM    9  C7  UNL     1       0.611   0.872   1.384  1.00  0.00           C  
HETATM   10  C8  UNL     1       1.792   0.009   1.270  1.00  0.00           C  
HETATM   11  C9  UNL     1       2.840   0.158   0.418  1.00  0.00           C  
HETATM   12  C10 UNL     1       3.941  -0.713   0.411  1.00  0.00           C  
HETATM   13  C11 UNL     1       4.024  -1.787   1.278  1.00  0.00           C  
HETATM   14  C12 UNL     1       5.211  -2.629   1.229  1.00  0.00           C  
HETATM   15  C13 UNL     1       5.161  -3.975   1.509  1.00  0.00           C  
HETATM   16  C14 UNL     1       6.297  -4.775   1.458  1.00  0.00           C  
HETATM   17  C15 UNL     1       7.536  -4.241   1.119  1.00  0.00           C  
HETATM   18  C16 UNL     1       8.741  -5.069   1.023  1.00  0.00           C  
HETATM   19  F1  UNL     1       8.957  -5.874   2.085  1.00  0.00           F  
HETATM   20  F2  UNL     1       9.865  -4.261   0.829  1.00  0.00           F  
HETATM   21  F3  UNL     1       8.604  -5.843  -0.116  1.00  0.00           F  
HETATM   22  C17 UNL     1       7.615  -2.880   0.830  1.00  0.00           C  
HETATM   23  C18 UNL     1       6.465  -2.104   0.889  1.00  0.00           C  
HETATM   24  C19 UNL     1       2.963  -1.944   2.140  1.00  0.00           C  
HETATM   25  C20 UNL     1       1.903  -1.093   2.138  1.00  0.00           C  
HETATM   26  C21 UNL     1      -0.850   0.436  -0.576  1.00  0.00           C  
HETATM   27  O1  UNL     1      -0.977   0.790  -1.820  1.00  0.00           O  
HETATM   28  C22 UNL     1      -1.593  -0.721  -0.094  1.00  0.00           C  
HETATM   29  N3  UNL     1      -3.005  -0.246   0.085  1.00  0.00           N  
HETATM   30  C23 UNL     1      -3.500   0.089   1.260  1.00  0.00           C  
HETATM   31  S1  UNL     1      -2.670  -0.361   2.799  1.00  0.00           S  
HETATM   32  C24 UNL     1      -3.379  -1.949   3.359  1.00  0.00           C  
HETATM   33  C25 UNL     1      -4.538  -2.354   2.504  1.00  0.00           C  
HETATM   34  C26 UNL     1      -4.377  -3.256   1.480  1.00  0.00           C  
HETATM   35  C27 UNL     1      -5.440  -3.612   0.657  1.00  0.00           C  
HETATM   36  C28 UNL     1      -6.695  -3.050   0.874  1.00  0.00           C  
HETATM   37  F4  UNL     1      -7.731  -3.401   0.084  1.00  0.00           F  
HETATM   38  C29 UNL     1      -6.829  -2.147   1.912  1.00  0.00           C  
HETATM   39  C30 UNL     1      -5.775  -1.805   2.711  1.00  0.00           C  
HETATM   40  N4  UNL     1      -4.713   0.669   1.338  1.00  0.00           N  
HETATM   41  C31 UNL     1      -5.467   0.930   0.270  1.00  0.00           C  
HETATM   42  O2  UNL     1      -6.623   1.484   0.345  1.00  0.00           O  
HETATM   43  C32 UNL     1      -4.992   0.591  -0.971  1.00  0.00           C  
HETATM   44  C33 UNL     1      -3.730  -0.012  -1.077  1.00  0.00           C  
HETATM   45  C34 UNL     1      -3.474  -0.276  -2.505  1.00  0.00           C  
HETATM   46  C35 UNL     1      -4.916  -0.428  -3.047  1.00  0.00           C  
HETATM   47  C36 UNL     1      -5.595   0.752  -2.337  1.00  0.00           C  
HETATM   48  H1  UNL     1       3.368   5.177  -0.798  1.00  0.00           H  
HETATM   49  H2  UNL     1       2.544   5.974   0.558  1.00  0.00           H  
HETATM   50  H3  UNL     1       2.768   6.844  -0.986  1.00  0.00           H  
HETATM   51  H4  UNL     1       0.596   6.181  -1.473  1.00  0.00           H  
HETATM   52  H5  UNL     1       0.556   5.138  -0.063  1.00  0.00           H  
HETATM   53  H6  UNL     1       1.444   3.374  -3.678  1.00  0.00           H  
HETATM   54  H7  UNL     1       2.562   4.691  -3.351  1.00  0.00           H  
HETATM   55  H8  UNL     1      -0.385   4.754  -4.287  1.00  0.00           H  
HETATM   56  H9  UNL     1       1.077   5.584  -4.889  1.00  0.00           H  
HETATM   57  H10 UNL     1       0.242   6.202  -3.472  1.00  0.00           H  
HETATM   58  H11 UNL     1       2.347   2.946  -0.783  1.00  0.00           H  
HETATM   59  H12 UNL     1       1.437   2.189  -2.122  1.00  0.00           H  
HETATM   60  H13 UNL     1       0.254   3.303   0.508  1.00  0.00           H  
HETATM   61  H14 UNL     1      -0.772   2.873  -0.858  1.00  0.00           H  
HETATM   62  H15 UNL     1      -0.161   0.308   1.958  1.00  0.00           H  
HETATM   63  H16 UNL     1       0.850   1.739   2.068  1.00  0.00           H  
HETATM   64  H17 UNL     1       2.865   0.945  -0.300  1.00  0.00           H  
HETATM   65  H18 UNL     1       4.749  -0.550  -0.281  1.00  0.00           H  
HETATM   66  H19 UNL     1       4.201  -4.395   1.776  1.00  0.00           H  
HETATM   67  H20 UNL     1       6.253  -5.825   1.679  1.00  0.00           H  
HETATM   68  H21 UNL     1       8.588  -2.480   0.576  1.00  0.00           H  
HETATM   69  H22 UNL     1       6.531  -1.055   0.661  1.00  0.00           H  
HETATM   70  H23 UNL     1       2.977  -2.761   2.840  1.00  0.00           H  
HETATM   71  H24 UNL     1       1.073  -1.238   2.845  1.00  0.00           H  
HETATM   72  H25 UNL     1      -1.588  -1.583  -0.787  1.00  0.00           H  
HETATM   73  H26 UNL     1      -1.264  -1.025   0.888  1.00  0.00           H  
HETATM   74  H27 UNL     1      -3.833  -1.767   4.367  1.00  0.00           H  
HETATM   75  H28 UNL     1      -2.648  -2.749   3.394  1.00  0.00           H  
HETATM   76  H29 UNL     1      -3.413  -3.718   1.293  1.00  0.00           H  
HETATM   77  H30 UNL     1      -5.282  -4.320  -0.130  1.00  0.00           H  
HETATM   78  H31 UNL     1      -7.810  -1.711   2.071  1.00  0.00           H  
HETATM   79  H32 UNL     1      -5.961  -1.084   3.497  1.00  0.00           H  
HETATM   80  H33 UNL     1      -3.155   0.710  -2.978  1.00  0.00           H  
HETATM   81  H34 UNL     1      -2.840  -1.122  -2.735  1.00  0.00           H  
HETATM   82  H35 UNL     1      -4.951  -0.245  -4.128  1.00  0.00           H  
HETATM   83  H36 UNL     1      -5.288  -1.404  -2.722  1.00  0.00           H  
HETATM   84  H37 UNL     1      -6.687   0.565  -2.348  1.00  0.00           H  
HETATM   85  H38 UNL     1      -5.331   1.712  -2.811  1.00  0.00           H  
CONECT    1    2   48   49   50
CONECT    2    3   51   52
CONECT    3    4    6
CONECT    4    5   53   54
CONECT    5   55   56   57
CONECT    6    7   58   59
CONECT    7    8   60   61
CONECT    8    9   26
CONECT    9   10   62   63
CONECT   10   11   11   25
CONECT   11   12   64
CONECT   12   13   13   65
CONECT   13   14   24
CONECT   14   15   15   23
CONECT   15   16   66
CONECT   16   17   17   67
CONECT   17   18   22
CONECT   18   19   20   21
CONECT   22   23   23   68
CONECT   23   69
CONECT   24   25   25   70
CONECT   25   71
CONECT   26   27   27   28
CONECT   28   29   72   73
CONECT   29   30   44
CONECT   30   31   40   40
CONECT   31   32
CONECT   32   33   74   75
CONECT   33   34   34   39
CONECT   34   35   76
CONECT   35   36   36   77
CONECT   36   37   38
CONECT   38   39   39   78
CONECT   39   79
CONECT   40   41
CONECT   41   42   42   43
CONECT   43   44   44   47
CONECT   44   45
CONECT   45   46   80   81
CONECT   46   47   82   83
CONECT   47   84   85
END

HMDB0250867
     RDKit          3D
Darapladib
 85 89  0  0  0  0  0  0  0  0999 V2000
    2.5260    5.8288   -0.5661 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1758    5.3222   -0.9836 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1007    4.2518   -1.8648 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4803    4.3827   -3.2125 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5245    5.2606   -3.9814 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3503    2.9050   -1.3129 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2478    2.6086   -0.3989 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278    1.2853    0.1757 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6109    0.8723    1.3840 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7922    0.0091    1.2696 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8404    0.1580    0.4180 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9411   -0.7126    0.4109 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0239   -1.7868    1.2779 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2107   -2.6292    1.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1607   -3.9747    1.5090 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2965   -4.7748    1.4580 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5359   -4.2412    1.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7408   -5.0689    1.0229 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9573   -5.8743    2.0849 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8648   -4.2614    0.8287 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.6043   -5.8427   -0.1161 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6146   -2.8800    0.8298 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4652   -2.1039    0.8893 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9626   -1.9441    2.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9033   -1.0928    2.1377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8500    0.4364   -0.5757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9773    0.7901   -1.8196 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5932   -0.7214   -0.0939 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0048   -0.2462    0.0845 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5005    0.0885    1.2605 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6704   -0.3610    2.7990 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3787   -1.9492    3.3586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5381   -2.3544    2.5040 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3773   -3.2555    1.4799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4403   -3.6119    0.6574 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6949   -3.0501    0.8737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7313   -3.4013    0.0840 F   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8288   -2.1471    1.9125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7752   -1.8048    2.7105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7126    0.6690    1.3382 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4674    0.9298    0.2701 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6232    1.4845    0.3455 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9919    0.5911   -0.9706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7303   -0.0116   -1.0766 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4741   -0.2762   -2.5054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9164   -0.4280   -3.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5954    0.7523   -2.3367 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3679    5.1765   -0.7976 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5440    5.9737    0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7681    6.8444   -0.9864 H   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5559    5.1376   -0.0628 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3853    4.7543   -4.2874 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.7717    2.8735   -0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1614    0.3083    1.9579 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8503    1.7392    2.0681 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8646    0.9453   -0.3001 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7493   -0.5504   -0.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2013   -4.3952    1.7756 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2535   -5.8245    1.6789 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5880   -2.4797    0.5762 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5311   -1.0547    0.6611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9768   -2.7607    2.8405 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0728   -1.2378    2.8449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5885   -1.5833   -0.7866 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2635   -1.0252    0.8879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8330   -1.7668    4.3669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6476   -2.7488    3.3938 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4133   -3.7179    1.2929 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2823   -4.3195   -0.1300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.8101   -1.7108    2.0711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9610   -1.0841    3.4970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1545    0.7098   -2.9775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8396   -1.1223   -2.7347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9515   -0.2446   -4.1279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2884   -1.4037   -2.7223 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6870    0.5649   -2.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3306    1.7120   -2.8113 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0
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M  END

View in JSmol View Stereo Labels

Synonyms

Value	Source
N-[2-(Diethylamino)ethyl]-2-(2-{[(4-fluorophenyl)methyl]sulphanyl}-4-oxo-1H,4H,5H,6H,7H-cyclopenta[D]pyrimidin-1-yl)-N-{[4'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl]methyl}acetamide	Generator

Chemical Formula

C₃₆H₃₈F₄N₄O₂S

Average Molecular Weight

666.78

Monoisotopic Molecular Weight

666.265160306

IUPAC Name

N-[2-(diethylamino)ethyl]-2-(2-{[(4-fluorophenyl)methyl]sulfanyl}-4-oxo-1H,4H,5H,6H,7H-cyclopenta[d]pyrimidin-1-yl)-N-{[4'-(trifluoromethyl)-[1,1'-biphenyl]-4-yl]methyl}acetamide

Traditional Name

darapladib

CAS Registry Number

Not Available

SMILES

CCN(CC)CCN(CC1=CC=C(C=C1)C1=CC=C(C=C1)C(F)(F)F)C(=O)CN1C2=C(CCC2)C(=O)N=C1SCC1=CC=C(F)C=C1

InChI Identifier

InChI=1S/C36H38F4N4O2S/c1-3-42(4-2)20-21-43(22-25-8-12-27(13-9-25)28-14-16-29(17-15-28)36(38,39)40)33(45)23-44-32-7-5-6-31(32)34(46)41-35(44)47-24-26-10-18-30(37)19-11-26/h8-19H,3-7,20-24H2,1-2H3

InChI Key

WDPFJWLDPVQCAJ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Biphenyls and derivatives

Direct Parent

Biphenyls and derivatives

Alternative Parents

Substituents

Biphenyl
Trifluoromethylbenzene
Aryl thioether
Fluorobenzene
Halobenzene
Alkylarylthioether
Pyrimidone
Aryl fluoride
Aryl halide
Pyrimidine
Heteroaromatic compound
Vinylogous amide
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Tertiary amine
Tertiary aliphatic amine
Organoheterocyclic compound
Thioether
Sulfenyl compound
Carboxylic acid derivative
Azacycle
Organosulfur compound
Organohalogen compound
Organofluoride
Hydrocarbon derivative
Organonitrogen compound
Alkyl halide
Carbonyl group
Organic oxide
Organic oxygen compound
Organic nitrogen compound
Organooxygen compound
Amine
Alkyl fluoride
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

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
logP	6.4	ALOGPS
logP	7.31	ChemAxon
logS	-6	ALOGPS
pKa (Strongest Acidic)	16.27	ChemAxon
pKa (Strongest Basic)	8.31	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	56.22 Å²	ChemAxon
Rotatable Bond Count	14	ChemAxon
Refractivity	181.08 m³·mol⁻¹	ChemAxon
Polarizability	67.93 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	No	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
DeepCCS	[M+H]+	243.565	30932474
DeepCCS	[M-H]-	241.74	30932474
DeepCCS	[M-2H]-	274.983	30932474
DeepCCS	[M+Na]+	249.171	30932474
AllCCS	[M+H]+	252.7	32859911
AllCCS	[M+H-H2O]+	251.9	32859911
AllCCS	[M+NH4]+	253.4	32859911
AllCCS	[M+Na]+	253.6	32859911
AllCCS	[M-H]-	220.6	32859911
AllCCS	[M+Na-2H]-	222.6	32859911
AllCCS	[M+HCOO]-	224.9	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
Darapladib	CCN(CC)CCN(CC1=CC=C(C=C1)C1=CC=C(C=C1)C(F)(F)F)C(=O)CN1C2=C(CCC2)C(=O)N=C1SCC1=CC=C(F)C=C1	5062.1	Standard polar	33892256
Darapladib	CCN(CC)CCN(CC1=CC=C(C=C1)C1=CC=C(C=C1)C(F)(F)F)C(=O)CN1C2=C(CCC2)C(=O)N=C1SCC1=CC=C(F)C=C1	4720.0	Standard non polar	33892256
Darapladib	CCN(CC)CCN(CC1=CC=C(C=C1)C1=CC=C(C=C1)C(F)(F)F)C(=O)CN1C2=C(CCC2)C(=O)N=C1SCC1=CC=C(F)C=C1	4824.7	Semi standard non polar	33892256

Spectra

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Darapladib 10V, Positive-QTOF	splash10-0gbc-0922027000-a268ce4d8379141813f7	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Darapladib 20V, Positive-QTOF	splash10-0udl-1952020000-8e706c7b03716aae2fd7	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Darapladib 40V, Positive-QTOF	splash10-0ikc-9850000000-ff98872f29192fef0301	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Darapladib 10V, Negative-QTOF	splash10-014i-1140059000-f7cabaa8b45efebbc12a	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Darapladib 20V, Negative-QTOF	splash10-002f-0942001000-80621b3221d9cf9938b1	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Darapladib 40V, Negative-QTOF	splash10-05xr-6931000000-474b61dfd0872686f5e2	2017-07-26	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Darapladib 10V, Positive-QTOF	splash10-00kf-0001089000-4d53abdd9bcd3cdd3cac	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Darapladib 20V, Positive-QTOF	splash10-0006-0131092000-f77e02cf3b7e80d79700	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Darapladib 40V, Positive-QTOF	splash10-0a4i-5943031000-fb2a75793636ebb6745a	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Darapladib 10V, Negative-QTOF	splash10-014i-0000009000-18c58cff4b282a1151a3	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Darapladib 20V, Negative-QTOF	splash10-016r-1492556000-cb63644dd4580622e5d0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - Darapladib 40V, Negative-QTOF	splash10-004i-0920300000-7d993b7a6d8f4f9e094b	2021-10-12	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

DB06311

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

8115230

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Darapladib

METLIN ID

Not Available

PubChem Compound

9939609

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

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for Darapladib (HMDB0250867)

MOL for HMDB0250867 (Darapladib)

3D MOL for HMDB0250867 (Darapladib)

3D SDF for HMDB0250867 (Darapladib)

3D-SDF for HMDB0250867 (Darapladib)

PDB for HMDB0250867 (Darapladib)

3D PDB for HMDB0250867 (Darapladib)

SMILES for HMDB0250867 (Darapladib)

INCHI for HMDB0250867 (Darapladib)

Structure for HMDB0250867 (Darapladib)

3D Structure for HMDB0250867 (Darapladib)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

MS/MS Spectra