telaprevir

Ligand id: 7871

Name: telaprevir

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 13
Hydrogen bond donors 4
Rotatable bonds 19
Topological polar surface area 179.56
Molecular weight 679.41
XLogP 3.46
No. Lipinski's rules broken 2

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(1S,3aR,6aS)-2-[(2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoyl]-N-[(3S)-1-(cyclopropylamino)-1,2-dioxohexan-3-yl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-1-carboxamide
Synonyms
VX-950
Database Links
CAS Registry No. 402957-28-2 (source: Scifinder)
ChEBI CHEBI:68595
ChEMBL Ligand CHEMBL231813
DrugBank Ligand DB05521
PubChem CID 3010818
Search Google for chemical match using the InChIKey BBAWEDCPNXPBQM-GDEBMMAJSA-N
Search Google for chemicals with the same backbone BBAWEDCPNXPBQM
Search UniChem for chemical match using the InChIKey BBAWEDCPNXPBQM-GDEBMMAJSA-N
Search UniChem for chemicals with the same backbone BBAWEDCPNXPBQM
Wikipedia Telaprevir
Comments
Inhibits the hepatitis C viral enzyme NS3.4A serine protease but also has a recent repurposing claim for cathepsin A inhibition [2].