Details of the Drug

General Information of Drug (ID: DM9SXDI)

Drug Name
A-620223
Synonyms A-866111; A-966492; ABT-472; ABT-999; PARP inhibitor, Abbott; PARP inhibitors, Abbott; Poly (ADP)ribose polymer inhibitor, Abbott; Poly (ADP)ribose inhibitors (cancer), Abbott
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 286.37
Logarithm of the Partition Coefficient (xlogp) 1.9
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C16H22N4O
IUPAC Name
2-(1-propylpiperidin-4-yl)-1H-benzimidazole-4-carboxamide
Canonical SMILES
CCCN1CCC(CC1)C2=NC3=C(C=CC=C3N2)C(=O)N
InChI
InChI=1S/C16H22N4O/c1-2-8-20-9-6-11(7-10-20)16-18-13-5-3-4-12(15(17)21)14(13)19-16/h3-5,11H,2,6-10H2,1H3,(H2,17,21)(H,18,19)
InChIKey
KXSIHXHEHABEJX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9925908
CAS Number
272769-49-0
DrugBank ID
DB07330
TTD ID
D0VY5O

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Poly [ADP-ribose] polymerase 1 (PARP1) TTVDSZ0 PARP1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Solid tumour/cancer
ICD Disease Classification 2A00-2F9Z
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Poly [ADP-ribose] polymerase 1 (PARP1) DTT PARP1 5.01E-05 1.02 2.68
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 2771).