VELIPARIB

/static/temp/default.svg Search structure
Synonyms
Status
Molecule Category Free-form
ATC L01XK05
UNII 01O4K0631N
EPA CompTox DTXSID90238456

Structure

InChI Key JNAHVYVRKWKWKQ-CYBMUJFWSA-N
Smiles C[C@]1(c2nc3c(C(N)=O)cccc3[nH]2)CCCN1
InChI
InChI=1S/C13H16N4O/c1-13(6-3-7-15-13)12-16-9-5-2-4-8(11(14)18)10(9)17-12/h2,4-5,15H,3,6-7H2,1H3,(H2,14,18)(H,16,17)/t13-/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H16N4O
Molecular Weight 244.3
AlogP 1.26
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 3.0
Number of Rotational Bond 2.0
Polar Surface Area 83.8
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 18.0

Pharmacology

Mechanism of Action Action Reference
PARP 1, 2 and 3 inhibitor INHIBITOR PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Transferase
2-400 1-354.81 1.7-5.8 5-5 33-97
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
2-400 1-354.81 1.7-5.8 5-5 33-97

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 62880
ChEMBL CHEMBL506871
DrugBank DB07232
FDA SRS 01O4K0631N
Guide to Pharmacology 7417
PDB 78P
PharmGKB PA166131609
PubChem 11960529
SureChEMBL SCHEMBL422318
ZINC ZINC000084610155
CONTENTS