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
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].