KEGG   DRUG: Palacaparib
Entry
D13366                      Drug                                   
Name
Palacaparib (USAN/INN)
Formula
C21H22F2N6O2
Exact mass
428.1772
Mol weight
428.43
Structure
Efficacy
Antineoplastic, PARP1 inhibitor
Comment
Treatment of advanced solid tumors
Target
PARP1 [HSA:142] [KO:K24070]
  Pathway
hsa03410  Base excision repair
hsa04064  NF-kappa B signaling pathway
hsa04210  Apoptosis
hsa04217  Necroptosis
Brite
Target-based classification of drugs [BR:br08310]
 Enzymes
  Transferases (EC2)
   Pentosyltransferases
    PARP1
     D13366  Palacaparib (USAN/INN)
Other DBs
CAS: 2756333-39-6
PubChem: 530451565
KCF data

ATOM        31
            1   C8y C    16.0300  -18.1300
            2   C8y C    16.0300  -19.5300
            3   C8x C    17.2424  -20.2300
            4   C8x C    18.4549  -19.5300
            5   C8y C    18.4549  -18.1300
            6   C8y C    17.2424  -17.4300
            7   C1b C    19.6860  -17.4190
            8   N1y N    20.8912  -18.1147
            9   C1x C    20.8916  -19.5296
            10  C1x C    22.1042  -20.2293
            11  N1y N    23.3165  -19.5289
            12  C1x C    23.3160  -18.1139
            13  C1x C    22.1034  -17.4143
            14  C8y C    24.5247  -20.2260
            15  C8y C    24.5252  -21.6298
            16  N5x N    25.7379  -22.3294
            17  C8y C    26.9501  -21.6290
            18  C8x C    26.9496  -20.2252
            19  C8x C    25.7369  -19.5256
            20  C5a C    28.1631  -22.3288
            21  N1b N    29.3574  -21.6386
            22  O5a O    28.1637  -23.7298
            23  C1a C    30.5458  -22.3242
            24  X   F    17.2424  -16.0302
            25  N4x N    14.8176  -17.4300
            26  C8y C    13.6051  -18.1300
            27  C8y C    13.6051  -19.5300
            28  N5x N    14.8176  -20.2300
            29  O5x O    12.3740  -17.4190
            30  C1a C    12.3740  -20.2410
            31  X   F    23.2942  -22.3413
BOND        34
            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     5   7 1
            8     7   8 1
            9     8   9 1
            10    9  10 1
            11   10  11 1
            12   11  12 1
            13   12  13 1
            14    8  13 1
            15   11  14 1
            16   14  15 1
            17   15  16 2
            18   16  17 1
            19   17  18 2
            20   18  19 1
            21   14  19 2
            22   17  20 1
            23   20  21 1
            24   20  22 2
            25   21  23 1
            26    6  24 1
            27    1  25 1
            28   25  26 1
            29   26  27 1
            30   27  28 2
            31    2  28 1
            32   26  29 2
            33   27  30 1
            34   15  31 1

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Chemical substance (2)   
   PubChem (1)   
   PDB-CCD (1)   
All databases (2)   

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