VARENICLINE

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Trade Names
Synonyms
Status
Molecule Category Free-form
ATC N07BA03
UNII W6HS99O8ZO

Structure

InChI Key JQSHBVHOMNKWFT-UHFFFAOYSA-N
Smiles c1cnc2cc3c(cc2n1)C1CNCC3C1
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C13H13N3
Molecular Weight 211.27
AlogP 1.8
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Polar Surface Area 37.81
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 16.0

Pharmacology

Mechanism of Action Action Reference
Neuronal acetylcholine receptor; alpha4/beta2 partial agonist PARTIAL AGONIST FDA
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor alpha subunit
0.06-950 38.9-200 - 0.05-617 32-38
Ion channel Ligand-gated ion channel Nicotinic acetylcholine receptor Nicotinic acetylcholine receptor beta subunit
0.06-950 38.9-200 - 0.05-617 32-38
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 0.8-27.3
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
0.06-950 38.9-110 - 0.11-617 0.8-32
Rattus norvegicus
46-46 200-200 - 0.05-460 38-38

Target Conservation

Protein: Neuronal acetylcholine receptor; alpha4/beta2
Description: Neuronal acetylcholine receptor subunit beta-2
Organism : Homo sapiens
P17787 ENSG00000160716
Protein: Neuronal acetylcholine receptor; alpha4/beta2
Description: Neuronal acetylcholine receptor subunit alpha-4
Organism : Homo sapiens
P43681 ENSG00000101204

Cross References

Resources Reference
ChEMBL CHEMBL1396
DrugBank DB01273
FDA SRS W6HS99O8ZO
Guide to Pharmacology 5459
PubChem 5310966
SureChEMBL SCHEMBL225687
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