compound 8a [PMID: 22861813]

Ligand id: 7891

Name: compound 8a [PMID: 22861813]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 7
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 98.74
Molecular weight 383.13
XLogP 4.65
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(3S)-3-[[2-(2-fluorophenyl)-3-oxo-1H-pyrazole-5-carbonyl]amino]-3-(2-methylphenyl)propanoic acid
Database Links
ChEMBL Ligand CHEMBL3145341
PubChem CID 60182322
RCSB PDB Ligand S61
Search Google for chemical match using the InChIKey DGGLFHJMXJUSDG-HNNXBMFYSA-N
Search Google for chemicals with the same backbone DGGLFHJMXJUSDG
Search UniChem for chemical match using the InChIKey DGGLFHJMXJUSDG-HNNXBMFYSA-N
Search UniChem for chemicals with the same backbone DGGLFHJMXJUSDG
Comments
Cathepsin A inhibitor with PDB structure. Investigations indicated a pathophysiological role of CatA in cardiac hypertrophy and progression of a candidate into phase I clinical trials [1].