avitriptan   Click here for help

GtoPdb Ligand ID: 10446

Synonyms: BMS-180,048 | BMS-180048 | BMS180048
Compound class: Synthetic organic
Comment: Avitriptan (BMS-180048) is a serotonin receptor agonist with selectivity for the 5-HT1D and 5-HT1B subtypes [5]. It was investigated as an anti-mirgaine agent in the late 1990s [1-4] but never reached the market.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 2
Rotatable bonds 9
Topological polar surface area 111.83
Molecular weight 458.21
XLogP 1.52
No. Lipinski's rules broken 0
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Canonical SMILES COc1cncnc1N1CCN(CC1)CCCc1c[nH]c2c1cc(cc2)CS(=O)(=O)NC
Isomeric SMILES COc1cncnc1N1CCN(CC1)CCCc1c[nH]c2c1cc(cc2)CS(=O)(=O)NC
InChI InChI=1S/C22H30N6O3S/c1-23-32(29,30)15-17-5-6-20-19(12-17)18(13-25-20)4-3-7-27-8-10-28(11-9-27)22-21(31-2)14-24-16-26-22/h5-6,12-14,16,23,25H,3-4,7-11,15H2,1-2H3
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Molecular structure representations generated using Open Babel