4OH-GTS-21   Click here for help

GtoPdb Ligand ID: 11385

Synonyms: 4-OH-GTS-21 | 4-OH-MBA
PDB Ligand
Compound class: Synthetic organic
Comment: 4OH-GTS-21 is an anlaogue of GTS-21 [1]. Like the parent molecule is acts as an agonist at the α7 nicotinic acetylcholine receptor (a ligand-gated ion channel).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 1
Rotatable bonds 3
Topological polar surface area 54.71
Molecular weight 294.14
XLogP 2.47
No. Lipinski's rules broken 0
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Canonical SMILES COc1cc(O)ccc1/C=C/1\CCCN=C1c1cccnc1
Isomeric SMILES COc1cc(O)ccc1/C=C/1\CCCN=C1c1cccnc1
InChI InChI=1S/C18H18N2O2/c1-22-17-11-16(21)7-6-13(17)10-14-4-3-9-20-18(14)15-5-2-8-19-12-15/h2,5-8,10-12,21H,3-4,9H2,1H3/b14-10+
1. Kombo DC, Mazurov A, Tallapragada K, Hammond PS, Chewning J, Hauser TA, Vasquez-Valdivieso M, Yohannes D, Talley TT, Taylor P et al.. (2011)
Docking studies of benzylidene anabaseine interactions with α7 nicotinic acetylcholine receptor (nAChR) and acetylcholine binding proteins (AChBPs): application to the design of related α7 selective ligands.
Eur J Med Chem, 46 (11): 5625-35. [PMID:21986237]