NIRAPARIB

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Synonyms
Status
Molecule Category Free-form
ATC L01XK02
UNII HMC2H89N35
EPA CompTox DTXSID50146129

Structure

InChI Key PCHKPVIQAHNQLW-CQSZACIVSA-N
Smiles NC(=O)c1cccc2cn(-c3ccc([C@@H]4CCCNC4)cc3)nc12
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H20N4O
Molecular Weight 320.4
AlogP 2.59
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 3.0
Polar Surface Area 72.94
Molecular species BASE
Aromatic Rings 3.0
Heavy Atoms 24.0

Pharmacology

Mechanism of Action Action Reference
Poly [ADP-ribose] polymerase 2 inhibitor INHIBITOR PubMed FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
4-200 2-794.33 - 3.2-4 -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
4-650 2-794.33 - 3.2-4 -
Mus musculus
- - - - 10

Target Conservation

Protein: Poly [ADP-ribose] polymerase-1
Description: Poly [ADP-ribose] polymerase 1
Organism : Homo sapiens
P09874 ENSG00000143799
Protein: Poly [ADP-ribose] polymerase 2
Description: Poly [ADP-ribose] polymerase 2
Organism : Homo sapiens
Q9UGN5 ENSG00000129484

Cross References

Resources Reference
ChEMBL CHEMBL1094636
DrugBank DB11793
DrugCentral 5222
FDA SRS HMC2H89N35
Guide to Pharmacology 8275
PDB 3JD
PharmGKB PA166131610
PubChem 24958200
SureChEMBL SCHEMBL1421875
ZINC ZINC000043206370
CONTENTS