belnacasan

Ligand id: 9035

Name: belnacasan

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 10
Hydrogen bond donors 3
Rotatable bonds 11
Topological polar surface area 140.06
Molecular weight 508.21
XLogP 1.66
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Is prodrug? Yes
Active form VRT-043198
IUPAC Name
(2S)-1-[(2S)-2-[(4-amino-3-chlorobenzoyl)amino]-3,3-dimethylbutanoyl]-N-[(2R,3S)-2-ethoxy-5-oxooxolan-3-yl]pyrrolidine-2-carboxamide
Synonyms
VX-765
Comments
Belnacasan is a prodrug of VRT-043198, a caspase-1 inhibitor that was developed by Vertex. Pharmacological inhibition of caspase-1 is being investigated as a mechanism to reduce pro-inflammatory cytokine (predominantly IL-1β) production as a novel treatment of inflammatory diseases [1]. Inhibition of caspase-1 is a small molecule strategy developed as an alternative to the use of anti-IL-1β neutralising antibodies, such as canakinumab, or the dimeric fusion protein rilonacept that acts as a IL-1 trap.
Database Links
GtoPdb PubChem SID 315661120
PubChem CID 11398092
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