KEGG   DRUG: Defactinib
Entry
D10618                      Drug                                   
Name
Defactinib (USAN/INN)
Formula
C20H21F3N8O3S
Exact mass
510.1409
Mol weight
510.4928
Structure
Simcomp
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
Remark
Chemical structure group: DG01827
Efficacy
Antineoplastic, Focal adhesion kinase inhibitor
Target
PTK2B [HSA:2185] [KO:K05871]
  Pathway
hsa04062  Chemokine signaling pathway
hsa04650  Natural killer cell mediated cytotoxicity
hsa04670  Leukocyte transendothelial migration
hsa04912  GnRH signaling pathway
Interaction
Brite
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG01827  Defactinib
    D10618  Defactinib
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Non-receptor tyrosine kinases
   FAK family
    PTK2B
     D10618  Defactinib (USAN/INN)
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG01827  Defactinib
Other DBs
CAS: 1073154-85-4
PubChem: 254741579
PDB-CCD: 7KD[PDBj]
LinkDB
KCF data

ATOM        35
            1   N1c N    10.6400  -14.9100
            2   N5x N     9.5200  -16.8700
            3   C8x C     9.5200  -18.2700
            4   C8x C    10.7324  -18.9700
            5   N5x N    11.9449  -18.2700
            6   C8y C    11.9449  -16.8700
            7   C8y C    10.7324  -16.1700
            8   C1b C    13.1573  -16.1700
            9   N1b N    14.3697  -16.8700
            10  C8y C    15.5822  -16.1700
            11  S4a S     9.4276  -14.2100
            12  C1a C    11.8524  -14.2100
            13  O3c O    10.1276  -12.9976
            14  O3c O     8.7276  -15.4224
            15  C1a C     8.2151  -13.5100
            16  N5x N    16.8153  -16.8822
            17  C8y C    18.0279  -16.1824
            18  N5x N    18.0281  -14.7824
            19  C8x C    16.7950  -14.0702
            20  C8y C    15.5824  -14.7700
            21  C1d C    14.3700  -14.0700
            22  X   F    15.0700  -12.8576
            23  X   F    13.6700  -15.2824
            24  X   F    13.1575  -13.3700
            25  N1b N    19.2403  -16.8824
            26  C8y C    20.4527  -16.1824
            27  C8x C    21.6503  -16.8738
            28  C8x C    22.8627  -16.1737
            29  C8y C    22.8626  -14.7737
            30  C8x C    21.6651  -14.0824
            31  C8x C    20.4527  -14.7824
            32  C5a C    24.0750  -14.0737
            33  N1b N    25.2875  -14.7737
            34  C1a C    26.4999  -14.0737
            35  O5a O    24.0750  -12.6737
BOND        37
            1     2   3 1
            2     3   4 2
            3     4   5 1
            4     5   6 2
            5     6   7 1
            6     2   7 2
            7     6   8 1
            8     8   9 1
            9     9  10 1
            10    1   7 1
            11    1  11 1
            12    1  12 1
            13   11  13 2
            14   11  14 2
            15   11  15 1
            16   10  16 1
            17   16  17 2
            18   17  18 1
            19   18  19 2
            20   19  20 1
            21   10  20 2
            22   20  21 1
            23   21  22 1
            24   21  23 1
            25   21  24 1
            26   17  25 1
            27   25  26 1
            28   26  27 1
            29   27  28 2
            30   28  29 1
            31   29  30 2
            32   30  31 1
            33   26  31 2
            34   29  32 1
            35   32  33 1
            36   33  34 1
            37   32  35 2

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