varenicline

Ligand id: 5459

Name: varenicline

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Structure and Physico-chemical Properties

2D Structure
Calculated Physico-chemical Properties
Hydrogen bond acceptors 3
Hydrogen bond donors 1
Rotatable bonds 0
Topological polar surface area 37.81
Molecular weight 211.11
XLogP 1.2
No. Lipinski's rules broken 0

Molecular properties generated using the CDK

Classification
Compound class Synthetic organic
Approved drug? Yes (FDA and EMA (2006))
IUPAC Name
(1R,12S)-5,8,14-triazatetracyclo[10.3.1.0^{2,11}.0^{4,9}]hexadeca-2(11),3,5,7,9-pentaene
International Nonproprietary Names
INN number INN
8366 varenicline
Synonyms
Champix® | Chantix® | compound 9a [PMID: 16171993] | CP 526555
Database Links
CAS Registry No. 249296-44-4
ChEBI CHEBI:84500
ChEMBL Ligand CHEMBL1396
DrugBank Ligand DB01273
GtoPdb PubChem SID 178102109
PubChem CID 5310966
RCSB PDB Ligand QMR
Search Google for chemical match using the InChIKey JQSHBVHOMNKWFT-DTORHVGOSA-N
Search Google for chemicals with the same backbone JQSHBVHOMNKWFT
Search PubMed clinical trials varenicline
Search PubMed titles varenicline
Search PubMed titles/abstracts varenicline
Search UniChem for chemical match using the InChIKey JQSHBVHOMNKWFT-DTORHVGOSA-N
Search UniChem for chemicals with the same backbone JQSHBVHOMNKWFT
Wikipedia Varenicline
Comments
Marketed formulations usually contain varenicline tartrate (PubChem CID 9906942). ChEMBL represents this compound without specified stereochemistry (see link above).