VRT-043198

Ligand id: 9034

Name: VRT-043198

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 10
Hydrogen bond donors 4
Rotatable bonds 12
Topological polar surface area 158.9
Molecular weight 480.18
XLogP 1
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Prodrug belnacasan
Database Links
GtoPdb PubChem SID 315661119
PubChem CID 11443029
Search Google for chemical match using the InChIKey SOZONDBMOYWSRW-QANKJYHBSA-N
Search Google for chemicals with the same backbone SOZONDBMOYWSRW
Search UniChem for chemical match using the InChIKey SOZONDBMOYWSRW-QANKJYHBSA-N
Search UniChem for chemicals with the same backbone SOZONDBMOYWSRW
Comments
VRT-043198 generated from the prodrug belnacasan (VX-765) is a potent and selective inhibitor of caspase-1 from Vertex. When administered orally to mice, it inhibits lipopolysaccharide-induced cytokine secretion and reduces disease severity and the expression of inflammatory mediators in models of rheumatoid arthritis and skin inflammation, suggesting that as a cytokine inhibitor it could be useful for treatment of inflammatory diseases [1].