SB 271046   Click here for help

GtoPdb Ligand ID: 276

Synonyms: SB-271,046 | SB-271046 | SB271046
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 2
Rotatable bonds 5
Topological polar surface area 107.29
Molecular weight 451.08
XLogP 3.57
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES COc1ccc(cc1N1CCNCC1)NS(=O)(=O)c1sc2c(c1C)cc(cc2)Cl
Isomeric SMILES COc1ccc(cc1N1CCNCC1)NS(=O)(=O)c1sc2c(c1C)cc(cc2)Cl
InChI InChI=1S/C20H22ClN3O3S2/c1-13-16-11-14(21)3-6-19(16)28-20(13)29(25,26)23-15-4-5-18(27-2)17(12-15)24-9-7-22-8-10-24/h3-6,11-12,22-23H,7-10H2,1-2H3
InChI Key LOCQRDBFWSXQQI-UHFFFAOYSA-N
References
1. Bromidge SM, Brown AM, Clarke SE, Dodgson K, Gager T, Grassam HL, Jeffrey PM, Joiner GF, King FD, Middlemiss DN et al.. (1999)
5-Chloro-N-(4-methoxy-3-piperazin-1-yl- phenyl)-3-methyl-2-benzothiophenesulfon- amide (SB-271046): a potent, selective, and orally bioavailable 5-HT6 receptor antagonist.
J Med Chem, 42 (2): 202-5. [PMID:9925723]