rivanicline   

GtoPdb Ligand ID: 3994

Synonyms: metanicotine | RJR-2403 | TC 2403 | TC-2403 | TC2403 | trans-metanicotine
Compound class: Synthetic organic
Comment: Rivanicline is an agonist at neural nicotinic acetylcholine receptors, binding primarily to the α4β2 subtype [1]. Potential clinical use of rivanicline is discussed in patent US5616707 [2].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 4
Topological polar surface area 24.92
Molecular weight 162.12
XLogP 1.04
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CNCCC=Cc1cccnc1
Isomeric SMILES CNCC/C=C/c1cccnc1
InChI InChI=1S/C10H14N2/c1-11-7-3-2-5-10-6-4-8-12-9-10/h2,4-6,8-9,11H,3,7H2,1H3/b5-2+
InChI Key JUOSGGQXEBBCJB-GORDUTHDSA-N
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Molecular structure representations generated using Open Babel