OLAPARIB

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC L01XK01
UNII WOH1JD9AR8

Structure

InChI Key FDLYAMZZIXQODN-UHFFFAOYSA-N
Smiles O=C(c1cc(Cc2n[nH]c(=O)c3ccccc23)ccc1F)N1CCN(C(=O)C2CC2)CC1
InChI
InChI=1S/C24H23FN4O3/c25-20-8-5-15(14-21-17-3-1-2-4-18(17)22(30)27-26-21)13-19(20)24(32)29-11-9-28(10-12-29)23(31)16-6-7-16/h1-5,8,13,16H,6-7,9-12,14H2,(H,27,30)

Physicochemical Descriptors

Property Name Value
Molecular Formula C24H23FN4O3
Molecular Weight 434.47
AlogP 2.35
Hydrogen Bond Acceptor 4.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 4.0
Polar Surface Area 86.37
Molecular species NEUTRAL
Aromatic Rings 3.0
Heavy Atoms 32.0

Pharmacology

Mechanism of Action Action Reference
PARP 1, 2 and 3 inhibitor INHIBITOR FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
0.4-60 0.3981-410 0.24-0.31 0.787 7-100
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- 565.6 - - -
Homo sapiens
0.4-400 0.3981-741.31 0.24-0.31 0.787 7-100

Target Conservation

Protein: PARP 1, 2 and 3
Description: Poly [ADP-ribose] polymerase 1
Organism : Homo sapiens
P09874 ENSG00000143799
Protein: PARP 1, 2 and 3
Description: Poly [ADP-ribose] polymerase 2
Organism : Homo sapiens
Q9UGN5 ENSG00000129484
Protein: PARP 1, 2 and 3
Description: Protein mono-ADP-ribosyltransferase PARP3
Organism : Homo sapiens
Q9Y6F1 ENSG00000041880

Cross References

Resources Reference
ChEBI 83766
ChEMBL CHEMBL521686
DrugBank DB09074
DrugCentral 4907
FDA SRS WOH1JD9AR8
Guide to Pharmacology 7519
PDB 09L
PubChem 23725625
SureChEMBL SCHEMBL426568
ZINC ZINC000040430143
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