KEGG   DRUG: Rucaparib phosphateHelp
Entry
D10157                      Drug                                   

Name
Rucaparib phosphate (USAN)
Formula
C19H18FN3O. H3PO4
Exact mass
421.1203
Mol weight
421.3593
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Class
Antineoplastic
 DG02942  PARP inhibitor
Remark
ATC code: L01XX55
Chemical structure group: DG01864
Product (DG01864): D10982<US>
Efficacy
Antineoplastic, PARP inhibitor
Target
PARP1 [HSA:142] [KO:K10798]
PARP2 [HSA:10038] [KO:K10798]
PARP3 [HSA:10039] [KO:K10798]
  Pathway
hsa03410  Base excision repair
hsa04210  Apoptosis
hsa04217  Necroptosis
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 L ANTINEOPLASTIC AND IMMUNOMODULATING AGENTS
  L01 ANTINEOPLASTIC AGENTS
   L01X OTHER ANTINEOPLASTIC AGENTS
    L01XX Other antineoplastic agents
     L01XX55 Rucaparib
      D10157  Rucaparib phosphate (USAN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Transferases (EC2)
   Pentosyltransferases
    PARP1
     D10157  Rucaparib phosphate (USAN)
    PARP2
     D10157  Rucaparib phosphate (USAN)
    PARP3
     D10157  Rucaparib phosphate (USAN)
BRITE hierarchy
Other DBs
CAS: 459868-92-9
PubChem: 135626875
ChEMBL: CHEMBL2105733
LigandBox: D10157
KCF data Show

ATOM        29
            1   C8y C    14.4900  -20.9300
            2   C8x C    14.4900  -22.3300
            3   C8y C    15.6800  -23.0300
            4   C8y C    16.9400  -22.3300
            5   C8y C    16.9400  -20.9300
            6   C8x C    15.6800  -20.2300
            7   C8y C    18.2700  -22.7500
            8   C8y C    19.0400  -21.6300
            9   N4x N    18.2700  -20.5100
            10  C8y C    20.4400  -21.6300
            11  C8x C    21.0700  -22.8200
            12  C8x C    22.4700  -22.8200
            13  C8y C    23.1700  -21.6300
            14  C8x C    22.4700  -20.4400
            15  C8x C    21.0700  -20.4400
            16  C1b C    24.5700  -21.6300
            17  N1b N    25.2700  -22.8200
            18  C1a C    26.6700  -22.8200
            19  X   F    13.3000  -20.2300
            20  C1x C    18.9000  -24.0100
            21  C5x C    15.6800  -24.6400
            22  C1x C    18.2700  -25.2700
            23  N1x N    16.9400  -25.4800
            24  O5x O    14.4200  -25.2700
            25  P1b P    31.4300  -22.8900
            26  O1c O    31.4300  -21.4900
            27  O1c O    31.4300  -24.2900
            28  O1c O    32.8300  -22.8900
            29  O1c O    30.0300  -22.8900
BOND        31
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    5   9 1
            11    8  10 1
            12   10  11 2
            13   11  12 1
            14   12  13 2
            15   13  14 1
            16   14  15 2
            17   10  15 1
            18   13  16 1
            19   16  17 1
            20   17  18 1
            21    1  19 1
            22    7  20 1
            23   20  22 1
            24   21  23 1
            25   22  23 1
            26   21   3 1
            27   21  24 2
            28   25  26 2
            29   25  27 1
            30   25  28 1
            31   25  29 1

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