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+
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 Rn Agonist Agonist 6.7 pKi - 2
pKi 6.7 (Ki 2.2x10-7 M) [2]
Description: Inhibition of [125I]alpha-bungarotoxin binding to rat α nAChR