bradanicline   Click here for help

GtoPdb Ligand ID: 3969

Synonyms: ATA-101 | ATA101 | compound 7a [PMID 23126648] [4] | TC-5619 | TC5619
Compound class: Synthetic organic
Comment: Bradanicline is an investigational agonist of neuronal α7 subunit-containing nicotinic acetylcholine receptors [4].
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2D Structure
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Physico-chemical Properties
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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
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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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
9893 bradanicline
Synonyms Click here for help
ATA-101 | ATA101 | compound 7a [PMID 23126648] [4] | TC-5619 | TC5619
Database Links Click here for help
CAS Registry No. 639489-84-2 (source: Scifinder)
ChEMBL Ligand CHEMBL1258006
GtoPdb PubChem SID 178100795
PubChem CID 25147644
Search Google for chemical match using the InChIKey OXKRFEWMSWPKKV-GHTZIAJQSA-N
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Search PubMed clinical trials bradanicline
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UniChem Compound Search for chemical match using the InChIKey OXKRFEWMSWPKKV-GHTZIAJQSA-N
UniChem Connectivity Search for chemical match using the InChIKey OXKRFEWMSWPKKV-GHTZIAJQSA-N
Wikipedia Bradanicline