General
Preferred name
BOCEPREVIR
Synonyms
SCH 503034 ()
EBP 520 ()
Boceprevir (SCH-503034) ()
EBP 520, SCH 503034 ()
Victrelis ()
EBP-520 ()
SCH-503034 ()
Boceprevir-d9 ()
P&D ID
PD008951
CAS
394730-60-0
1256751-11-7
Tags
available
drug
Approved by
FDA
First approval
2011
Drug Status
approved
withdrawn
Drug indication
Coronavirus Disease 2019 (COVID-19)
Hepatitis C virus infection
Max Phase
Phase 4
Structure
Probe scores
P&D probe-likeness score
[[ v.score ]]%
Structure formats
[[ format ]]
[[ compound[format === 'MOL' ? 'molblock' : format.toLowerCase()] ]]
Description
(extracted from source data)
DESCRIPTION Boceprevir is an active site-binding inhibitor of the main protease (nonstructural protein 3, NS3) of hepatitis C virus (HCV). A patent claims boceprevir for repurposing as a cathepsin A modulator . More recently it has been reported to inhibit the 3CL protease (Mpro) of several coronaviruses, including SARS-CoV-2 Mpro . An alternative enantiomer is reported in the SARS-CoV-2 Mpro/boceprevir crystal structure 6WNP, which maps to PubChem CID 71316139. (GtoPdb)
DESCRIPTION An NS3 serine protease inhibitor of hepatitis C virus, for the treatment of HCV infection. (BOC Sciences Bioactive Compounds)
Cell lines
0
Organisms
2
Compound Sets
19
AdooQ Bioactive Compound Library
A11332
BOC Sciences Bioactive Compounds
boceprevir-cas-394730-60-0-item-84-259342
Cayman Chemical Bioactives
18379
31461
ChEMBL Approved Drugs
CHEMBL218394
ChEMBL Drugs
CHEMBL218394
DrugBank
DB08873
DrugBank Approved Drugs
DB08873
DrugCentral
4172
DrugCentral Approved Drugs
4172
DrugMAP
DMBSHMF
DMFWJC2
DrugMAP Approved Drugs
DMBSHMF
EU-OPENSCREEN Bioactive Compound Library
EOS101823
Guide to Pharmacology
7876
LSP-MoA library (Laboratory of Systems Pharmacology)
CHEMBL218394
MedChem Express Bioactive Compound Library
HY-10237
Pandemic Response Box
ReFrame library
Selleckchem Bioactive Compound Library
boceprevir
TargetMol Bioactive Compound Library
T4988
External IDs
35
Properties
(calculated by RDKit )
Molecular Weight
519.34
Hydrogen Bond Acceptors
5
Hydrogen Bond Donors
4
Rotatable Bonds
8
Ring Count
3
Aromatic Ring Count
0
cLogP
1.71
TPSA
150.7
Fraction CSP3
0.81
Chiral centers
5.0
Largest ring
5.0
QED
0.36
Structural alerts
0
No structural alerts detected
Related compounds
Custom attributes
(extracted from source data)
Pathway
Microbiology&virology
Anti-infection
Metabolic Enzyme/Protease
Target
HCV NS3 protease
HCV
SARS-CoV
COVID-19,HCV Protease
MOA
HCV Protease
Therapeutic Class
Antiviral Agents
Solubility
In Vitro:<br/>DMSO : 16.67 mg/mL(32.08 mM
Need ultrasonic)<br/>In Vivo:<br/>1.Add each solvent one by one:10% DMSO >> 40%PEG300 >> 5%Tween-80 >> 45% saline<br/>Solubility: ≥ 1.67 mg/mL (3.21 mM)
Clear solution<br/>2.Add each solvent one by one:10% DMSO >> 90% (20%SBE-β-CDin saline)<br/>Solubility: 1.67 mg/mL (3.21 mM)
Suspended solution
Need ultrasonic<br/>3.Add each solvent one by one:10% DMSO >> 90%corn oil<br/>Solubility: ≥ 1.67 mg/mL (3.21 mM)
Clear solution
Source data