compound 20 [PMID: 12372533]

Ligand id: 8555

Name: compound 20 [PMID: 12372533]

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 17
Hydrogen bond donors 7
Rotatable bonds 25
Topological polar surface area 255.79
Molecular weight 870.47
XLogP 3.76
No. Lipinski's rules broken 3

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Database Links
ChEMBL Ligand CHEMBL107656
PubChem CID 44338671
Search Google for chemical match using the InChIKey JAXFJECJQZDFJS-XHEPKHHKSA-N
Search Google for chemicals with the same backbone JAXFJECJQZDFJS
Search UniChem for chemical match using the InChIKey JAXFJECJQZDFJS-XHEPKHHKSA-N
Search UniChem for chemicals with the same backbone JAXFJECJQZDFJS
Comments
Compound 20 is reported in a medicinal chemistry study to identify inhibitors of the HCV NS3 protease [1]. Compound 20 is a peptide boronic acid containing an extended, hydrophobic P1 residue. The boronic acid/P1 moeity is ligated to the small peptide H-Asp-Glu-Val-Val-Pro. The compound also inhibits human chymotrypsin C (CTRC).