GTS-21   Click here for help

GtoPdb Ligand ID: 11384

Synonyms: DMBX-A
PDB Ligand
Compound class: Synthetic organic
Comment: GTS-21 (DMBX-A), is a novel, small-molecule, orally active and selective α7 nicotinic acetylcholine (nACh) receptor agonist, that has been advanced to clinical evaluation in a range of conditions [4]. There is a report that the anti-inflammatory effects of GTS-21 may be in part due to α7 nACh receptor-independent activity [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 2
Hydrogen bond donors 0
Rotatable bonds 4
Topological polar surface area 43.71
Molecular weight 308.15
XLogP 2.79
No. Lipinski's rules broken 0
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Canonical SMILES COc1cc(OC)ccc1/C=C/1\CCCN=C1c1cccnc1
Isomeric SMILES COc1cc(OC)ccc1/C=C/1\CCCN=C1c1cccnc1
InChI InChI=1S/C19H20N2O2/c1-22-17-8-7-14(18(12-17)23-2)11-15-5-4-10-21-19(15)16-6-3-9-20-13-16/h3,6-9,11-13H,4-5,10H2,1-2H3/b15-11+
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Molecular structure representations generated using Open Babel