sitaxsentan   Click here for help

GtoPdb Ligand ID: 3950

Synonyms: TBC11251 / TBC-11251 | Thelin®
Approved drug
sitaxsentan is an approved drug
Compound class: Synthetic organic
Comment: Sitaxentan sodium (as a component of the product Thelin) appears to be approved for use in only Canada and the UK.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 144.35
Molecular weight 454.01
XLogP 3.04
No. Lipinski's rules broken 0
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Canonical SMILES O=C(c1sccc1S(=O)(=O)Nc1onc(c1Cl)C)Cc1cc2OCOc2cc1C
Isomeric SMILES O=C(c1sccc1S(=O)(=O)Nc1onc(c1Cl)C)Cc1cc2OCOc2cc1C
InChI InChI=1S/C18H15ClN2O6S2/c1-9-5-13-14(26-8-25-13)7-11(9)6-12(22)17-15(3-4-28-17)29(23,24)21-18-16(19)10(2)20-27-18/h3-5,7,21H,6,8H2,1-2H3
1. Wu C, Chan MF, Stavros F, Raju B, Okun I, Mong S, Keller KM, Brock T, Kogan TP, Dixon RA. (1997)
Discovery of TBC11251, a potent, long acting, orally active endothelin receptor-A selective antagonist.
J Med Chem, 40 (11): 1690-7. [PMID:9171878]