KEGG   DRUG: Itareparib
Entry
D13285                      Drug                                   
Name
Itareparib (USAN/INN)
Formula
C20H26FN3O2
Exact mass
359.2009
Mol weight
359.44
Structure
Class
Antineoplastic
 DG02942  PARP inhibitor
Efficacy
Antineoplastic, PARP1 inhibitor
Comment
Treatment of solid tumors
Target
PARP1 [HSA:142] [KO:K24070]
  Pathway
hsa03410  Base excision repair
hsa04064  NF-kappa B signaling pathway
hsa04210  Apoptosis
hsa04217  Necroptosis
Brite
Drug groups [BR:br08330]
 Antineoplastic
  DG02942  PARP inhibitor
   D13285  Itareparib
Target-based classification of drugs [BR:br08310]
 Enzymes
  Transferases (EC2)
   Pentosyltransferases
    PARP1
     D13285  Itareparib (USAN/INN)
Other DBs
CAS: 1606995-47-4
PubChem: 527701188
KCF data

ATOM        26
            1   C8y C    14.4900  -17.8500
            2   C8y C    14.4900  -19.2500
            3   C8x C    13.3000  -19.9500
            4   C8y C    12.0400  -19.2500
            5   C8x C    12.0400  -17.8500
            6   C8y C    13.3000  -17.1500
            7   C5x C    15.8200  -17.4300
            8   N1y N    16.6600  -18.5500
            9   C1x C    15.8200  -19.6700
            10  C1y C    18.0600  -18.5500
            11  C1x C    18.7600  -17.3600
            12  C1x C    20.1600  -17.3600
            13  N1y N    20.8600  -18.5500
            14  C1x C    20.1600  -19.7400
            15  C1x C    18.7600  -19.7400
            16  C1y C    22.2600  -18.5500
            17  C1x C    22.9600  -17.3600
            18  C1x C    24.3600  -17.3600
            19  C1x C    25.0600  -18.5500
            20  C1x C    24.3600  -19.7400
            21  C1x C    22.9600  -19.7400
            22  O5x O    16.2400  -16.1000
            23  C5a C    13.3000  -15.7500
            24  O5a O    14.4900  -15.0500
            25  N1a N    12.1100  -15.0500
            26  X   F    10.8500  -19.9500
BOND        29
            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     1   7 1
            8     7   8 1
            9     8   9 1
            10    2   9 1
            11    8  10 1
            12   10  11 1
            13   11  12 1
            14   12  13 1
            15   13  14 1
            16   14  15 1
            17   10  15 1
            18   13  16 1
            19   16  17 1
            20   17  18 1
            21   18  19 1
            22   19  20 1
            23   20  21 1
            24   16  21 1
            25    7  22 2
            26    6  23 1
            27   23  24 2
            28   23  25 1
            29    4  26 1

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Chemical substance (1)   
   PubChem (1)   
All databases (1)   

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