KEGG   DRUG: Defactinib hydrochloride
Entry
D10619                      Drug                                   
Name
Defactinib hydrochloride (USAN)
Formula
C20H21F3N8O3S. HCl
Exact mass
546.1176
Mol weight
546.95
Structure
Simcomp
Class
Antineoplastic
 DG01918  Tyrosine kinase inhibitor
Remark
Chemical structure group: DG01827
Product (mixture): D13120<US>
Efficacy
Antineoplastic, Focal adhesion kinase inhibitor
Target
PTK2B [HSA:2185] [KO:K05871]
Interaction
Brite
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG01827  Defactinib
    D10619  Defactinib hydrochloride
Target-based classification of drugs [BR:br08310]
 Protein kinases
  Non-receptor tyrosine kinases
   FAK family
    PTK2B
     D10619  Defactinib hydrochloride (USAN)
Drug groups [BR:br08330]
 Antineoplastic
  DG01918  Tyrosine kinase inhibitor
   DG01827  Defactinib
Other DBs
CAS: 1073160-26-5
PubChem: 254741580
LinkDB
KCF data

ATOM        36
            1   N1c N    14.2800  -15.8900
            2   N5x N    13.1600  -17.8500
            3   C8x C    13.1600  -19.2500
            4   C8x C    14.4200  -19.9500
            5   N5x N    15.6100  -19.2500
            6   C8y C    15.6100  -17.8500
            7   C8y C    14.4200  -17.1500
            8   C1b C    16.8000  -17.1500
            9   N1b N    18.0600  -17.8500
            10  C8y C    19.2500  -17.1500
            11  S4a S    13.0900  -15.1200
            12  C1a C    15.5400  -15.1200
            13  O3c O    13.7900  -13.9300
            14  O3c O    12.3900  -16.3800
            15  C1a C    11.9000  -14.4200
            16  N5x N    20.5100  -17.8500
            17  C8y C    21.7000  -17.1500
            18  N5x N    21.7000  -15.7500
            19  C8x C    20.5100  -14.9800
            20  C8y C    19.2500  -15.7500
            21  C1d C    18.0600  -14.9800
            22  X   F    18.7600  -13.7900
            23  X   F    17.3600  -16.2400
            24  X   F    16.8000  -14.2800
            25  N1b N    22.9600  -17.8500
            26  C8y C    24.1500  -17.1500
            27  C8x C    25.3400  -17.8500
            28  C8x C    26.5300  -17.1500
            29  C8y C    26.5300  -15.7500
            30  C8x C    25.3400  -15.0500
            31  C8x C    24.1500  -15.7500
            32  C5a C    27.7900  -15.0500
            33  N1b N    28.9800  -15.7500
            34  C1a C    30.1700  -15.0500
            35  O5a O    27.7900  -13.5800
            36  X   Cl   32.4100  -17.7100
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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