compound III [PMID: 24045148]

Ligand id: 9709

Name: compound III [PMID: 24045148]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 50.16
Molecular weight 382.27
XLogP 4.52
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
N-cyclopentyl-1-(5,6-dimethyl-1-propan-2-ylbenzimidazol-2-yl)piperidine-4-carboxamide
Database Links
CAS Registry No. 1268709-57-4 (source: PubChem)
ChEMBL Ligand CHEMBL3770411
GtoPdb PubChem SID 348353668
PubChem CID 67033699
Search Google for chemical match using the InChIKey FPPVJOTXZIRXTF-UHFFFAOYSA-N
Search Google for chemicals with the same backbone FPPVJOTXZIRXTF
Search UniChem for chemical match using the InChIKey FPPVJOTXZIRXTF-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone FPPVJOTXZIRXTF
Comments
Compound III is an inhibitor of human and rat prostaglandin E synthase (PTGES, a.k.a. microsomal PGE synthase-1 or mPGES-1) [1]. It is example 9 in patent WO2011023812, which claims >300 proposed mPGES-1 inhibitor structures [3].