boceprevir

Ligand id: 7876

Name: boceprevir

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 10
Hydrogen bond donors 4
Rotatable bonds 14
Topological polar surface area 150.7
Molecular weight 519.34
XLogP 2.83
No. Lipinski's rules broken 1

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
IUPAC Name
(1R,2S,5S)-N-(4-amino-1-cyclobutyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-(tert-butylcarbamoylamino)-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide
International Nonproprietary Names
INN number INN
8840 boceprevir
Synonyms
SCH-503034
Database Links
CAS Registry No. 394730-60-0 (source: Scifinder)
ChEBI CHEBI:68621
ChEMBL Ligand CHEMBL218394
DrugBank Ligand DB05665
GtoPdb PubChem SID 223366205
PubChem CID 10324367
Search Google for chemical match using the InChIKey LHHCSNFAOIFYRV-DOVBMPENSA-N
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Search UniChem for chemical match using the InChIKey LHHCSNFAOIFYRV-DOVBMPENSA-N
Search UniChem for chemicals with the same backbone LHHCSNFAOIFYRV
Wikipedia Boceprevir
Comments
Protease inhibitor binds to HCV nonstructural 3 NS3 active site. Repurposing patent claims for CATA[1].