niraparib   Click here for help

GtoPdb Ligand ID: 8275

Synonyms: compound 56 [PMID 19873981] | MK 4827 | MK-4827 | Zejula®
Approved drug PDB Ligand
niraparib is an approved drug (EMA & FDA (2017))
Compound class: Synthetic organic
Comment: Niraparib is a novel orally available poly(ADP-ribose) polymerase (PARP) inhibitor [4].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 2
Rotatable bonds 3
Topological polar surface area 72.42
Molecular weight 320.16
XLogP 2.76
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES NC(=O)c1cccc2c1nn(c2)c1ccc(cc1)C1CCCNC1
Isomeric SMILES NC(=O)c1cccc2c1nn(c2)c1ccc(cc1)[C@@H]1CCCNC1
InChI InChI=1S/C19H20N4O/c20-19(24)17-5-1-3-15-12-23(22-18(15)17)16-8-6-13(7-9-16)14-4-2-10-21-11-14/h1,3,5-9,12,14,21H,2,4,10-11H2,(H2,20,24)/t14-/m1/s1
InChI Key PCHKPVIQAHNQLW-CQSZACIVSA-N
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (EMA & FDA (2017))
IUPAC Name Click here for help
2-[4-[(3S)-piperidin-3-yl]phenyl]indazole-7-carboxamide
International Nonproprietary Names Click here for help
INN number INN
9526 niraparib
Synonyms Click here for help
compound 56 [PMID 19873981] | MK 4827 | MK-4827 | Zejula®
Database Links Click here for help
CAS Registry No. 1038915-60-4
ChEMBL Ligand CHEMBL1094636
DrugCentral Ligand 5222
GtoPdb PubChem SID 252166487
PubChem CID 24958200
RCSB PDB Ligand 3JD
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SynPHARM 81911 (in complex with poly(ADP-ribose) polymerase 1)