varenicline (CHEBI:84500)

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CHEBI:84500 - varenicline

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ChEBI ID	CHEBI:84500
ChEBI Name	varenicline
Stars
Definition	An organic heterotetracyclic compound that acts as a partial agonist for nicotinic cholinergic receptors and is used (in the form of its tartate salt) as an aid to giving up smoking.
Last Modified	22 February 2017
Submitter	Steve
Downloads	Molfile

Formula	C13H13N3
Net Charge	0
Average Mass	211.268
Monoisotopic Mass	211.11095
SMILES	c1cnc2cc3c(cc2n1)[C@@H]1CNC[C@H]3C1
InChI	InChI=1S/C13H13N3/c1-2-16-13-5-11-9-3-8(6-14-7-9)10(11)4-12(13)15-1/h1-2,4-5,8-9,14H,3,6-7H2/t8-,9+
InChIKey	JQSHBVHOMNKWFT-DTORHVGOSA-N

Wikipedia

Roles Classification

Chemical Role:	Bronsted base A molecular entity capable of accepting a hydron from a donor (Brønsted acid).
Biological Roles:	serotonergic agonist An agent that has an affinity for serotonin receptors and is able to mimic the effects of serotonin by stimulating the physiologic activity at the cell receptors. Serotonin agonists are used as antidepressants, anxiolytics, and in the treatment of migraine disorders. nicotinic acetylcholine receptor agonist An agonist that selectively binds to and activates a nicotinic acetylcholine receptor.
Applications:	serotonergic agonist An agent that has an affinity for serotonin receptors and is able to mimic the effects of serotonin by stimulating the physiologic activity at the cell receptors. Serotonin agonists are used as antidepressants, anxiolytics, and in the treatment of migraine disorders. nicotinic acetylcholine receptor agonist An agonist that selectively binds to and activates a nicotinic acetylcholine receptor.

ChEBI Ontology

Outgoing Relation(s)
	varenicline (CHEBI:84500) has role nicotinic acetylcholine receptor agonist (CHEBI:47958)
	varenicline (CHEBI:84500) has role serotonergic agonist (CHEBI:35941)
	varenicline (CHEBI:84500) is a bridged compound (CHEBI:35990)
	varenicline (CHEBI:84500) is a organic heterotetracyclic compound (CHEBI:38163)
	varenicline (CHEBI:84500) is a secondary amino compound (CHEBI:50995)
	varenicline (CHEBI:84500) is conjugate base of varenicline(1+) (CHEBI:84508)
Incoming Relation(s)
Incoming Relation(s)	varenicline(1+) (CHEBI:84508) is conjugate acid of varenicline (CHEBI:84500)

IUPAC Name
7,8,9,10-tetrahydro-6H-6,10-methanoazepino[4,5-g]quinoxaline

INNs	Source
varenicline	KEGG DRUG
varénicline	WHO MedNet
vareniclinum	WHO MedNet
vareniclina	WHO MedNet

Synonym	Source
7,8,9,10-Tetrahydro-6,10-methano-6H-pyrazino(2,3-h)(3)benzazepine	ChemIDplus

Manual Xrefs	Databases
D08669	KEGG DRUG
DB01273	DrugBank
QMR	PDBeChem
HMDB0015398	HMDB
Varenicline	Wikipedia
LSM-5358	LINCS
2808	DrugCentral

Registry Numbers	Sources
Reaxys:10668886	Reaxys
CAS:249296-44-4	KEGG DRUG
CAS:249296-44-4	ChemIDplus

Citations