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
Classification
Compound class Synthetic organic
IUPAC Name
N-[(2S,3R)-2-(pyridin-3-ylmethyl)-1-azabicyclo[2.2.2]octan-3-yl]-1-benzofuran-2-carboxamide
International Nonproprietary Names
INN number INN
9893 bradanicline
Synonyms
compound 7a [PMID 23126648] [3] | TC-5619 | TC5619
Comments
Bradanicline is an investigational agonist of neuronal α7 subunit-containing nicotinic acetylcholine receptors [3].
Database Links
CAS Registry No. 639489-84-2 (source: Scifinder)
ChEMBL Ligand CHEMBL1258006
GtoPdb PubChem SID 178100795
PubChem CID 25147644
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Wikipedia Bradanicline