L-694,247   Click here for help

GtoPdb Ligand ID: 15

Synonyms: L-694247
Compound class: Synthetic organic
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 7
Topological polar surface area 135.28
Molecular weight 411.14
XLogP 2.55
No. Lipinski's rules broken 0
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Canonical SMILES NCCc1c[nH]c2c1cc(cc2)c1onc(n1)Cc1ccc(cc1)NS(=O)(=O)C
Isomeric SMILES NCCc1c[nH]c2c1cc(cc2)c1onc(n1)Cc1ccc(cc1)NS(=O)(=O)C
InChI InChI=1S/C20H21N5O3S/c1-29(26,27)25-16-5-2-13(3-6-16)10-19-23-20(28-24-19)14-4-7-18-17(11-14)15(8-9-21)12-22-18/h2-7,11-12,22,25H,8-10,21H2,1H3
1. Grånäs C, Larhammar D. (1999)
Identification of an amino acid residue important for binding of methiothepin and sumatriptan to the human 5-HT(1B) receptor.
Eur J Pharmacol, 380 (2-3): 171-81. [PMID:10513577]
2. Newman-Tancredi A, Conte C, Chaput C, Verrièle L, Audinot-Bouchez V, Lochon S, Lavielle G, Millan MJ. (1997)
Agonist activity of antimigraine drugs at recombinant human 5-HT1A receptors: potential implications for prophylactic and acute therapy.
Naunyn Schmiedebergs Arch Pharmacol, 355 (6): 682-8. [PMID:9205951]
3. Wurch T, Colpaert FC, Pauwels PJ. (1998)
Chimeric receptor analysis of the ketanserin binding site in the human 5-Hydroxytryptamine1D receptor: importance of the second extracellular loop and fifth transmembrane domain in antagonist binding.
Mol Pharmacol, 54 (6): 1088-96. [PMID:9855638]