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
GtoPdb PubChem SID 252166756
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).