AVE1231   Click here for help

GtoPdb Ligand ID: 11206

Synonyms: A-293 | A293 | AVE-1231
Compound class: Synthetic organic
Comment: AVE1231 is a K2P3.1 (TASK-1) channel blocker [2-3]. It was originally reported as a inhibitor of hKv1.5 currents [1,4], and was being developed as an atrial-selective drug therapy by Sanofi-Aventis for the treatment of atrial fibrillation, but the programme was terminated at Phase 1.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 11
Topological polar surface area 105.77
Molecular weight 405.17
XLogP 4.37
No. Lipinski's rules broken 0
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Canonical SMILES CCCCS(=O)(=O)Nc1ccccc1C(=O)N[C@@H](c1ccc(nc1)OC)CC
Isomeric SMILES CCCCS(=O)(=O)Nc1ccccc1C(=O)N[C@@H](c1ccc(nc1)OC)CC
InChI InChI=1S/C20H27N3O4S/c1-4-6-13-28(25,26)23-18-10-8-7-9-16(18)20(24)22-17(5-2)15-11-12-19(27-3)21-14-15/h7-12,14,17,23H,4-6,13H2,1-3H3,(H,22,24)/t17-/m1/s1
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Molecular structure representations generated using Open Babel