ABT-288   Click here for help

GtoPdb Ligand ID: 6927

Synonyms: ABT 288 | ABT288
Compound class: Synthetic organic
Comment: ABT-288 is a competitive antagonist with high affinity and selectivity for H3 receptors that enhances the release of acetylcholine and dopamine in rat prefrontal cortex. Has been studied for cognitive impairment associated with Alzheimer’s disease and schizophrenia but is now one of the NCATS repurposing compounds [2]
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 0
Rotatable bonds 3
Topological polar surface area 40.85
Molecular weight 372.2
XLogP 4.35
No. Lipinski's rules broken 0
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Canonical SMILES CN1CC2C(C1)N(CC2)c1ccc(cc1)c1ccc(cc1)n1ncccc1=O
Isomeric SMILES CN1C[C@@H]2[C@H](C1)N(CC2)c1ccc(cc1)c1ccc(cc1)n1ncccc1=O
InChI InChI=1S/C23H24N4O/c1-25-15-19-12-14-26(22(19)16-25)20-8-4-17(5-9-20)18-6-10-21(11-7-18)27-23(28)3-2-13-24-27/h2-11,13,19,22H,12,14-16H2,1H3/t19-,22+/m1/s1
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Molecular structure representations generated using Open Babel