simeprevir

Ligand id: 7367

Name: simeprevir

Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 10
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 193.51
Molecular weight 749.29
XLogP 3.67
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Approved drug? Yes (FDA (2013), EMA (2014))
International Nonproprietary Names
INN number INN
9432 simeprevir
Synonyms
Olysio® | simeprevir sodium | TMC 435 | TMC 435350 | TMC-435 | TMC435
Database Links
CAS Registry No. 923604-59-5 (source: Scifinder)
ChEMBL Ligand CHEMBL501849
DrugBank Ligand DB06290
PubChem CID 24873435
RCSB PDB Ligand 30B
Search Google for chemical match using the InChIKey JTZZSQYMACOLNN-VDWJNHBNSA-N
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Search UniChem for chemical match using the InChIKey JTZZSQYMACOLNN-VDWJNHBNSA-N
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Wikipedia Simeprevir
Comments
Simeprevir is a hepatitis C virus NS3/4A protease inhibitor.