bradanicline   

GtoPdb Ligand ID: 3969

Synonyms: compound 7a [PMID 23126648] [3] | TC-5619 | TC5619
Compound class: Synthetic organic
Comment: Bradanicline is an investigational agonist of neuronal α7 subunit-containing nicotinic acetylcholine receptors [3].
2D Structure
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Physico-chemical Properties
Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 58.37
Molecular weight 361.18
XLogP 2.55
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES O=C(c1cc2c(o1)cccc2)NC1C2CCN(C1Cc1cccnc1)CC2
Isomeric SMILES O=C(c1cc2c(o1)cccc2)N[C@@H]1C2CCN([C@H]1Cc1cccnc1)CC2
InChI InChI=1S/C22H23N3O2/c26-22(20-13-17-5-1-2-6-19(17)27-20)24-21-16-7-10-25(11-8-16)18(21)12-15-4-3-9-23-14-15/h1-6,9,13-14,16,18,21H,7-8,10-12H2,(H,24,26)/t18-,21+/m0/s1
InChI Key OXKRFEWMSWPKKV-GHTZIAJQSA-N
Selectivity at ion channels
Key to terms and symbols Click column headers to sort
Target Sp. Type Action Value Parameter Concentration range (M) Reference
nicotinic acetylcholine receptor α7 subunit Hs Agonist Full agonist - - - 1
(α7)5 [1]