terutroban   Click here for help

GtoPdb Ligand ID: 6073

Synonyms: S 18886 | S18886 | triplion
Compound class: Synthetic organic
Comment: This compound is often used as its terutroban monosodium salt (CAS Registry Number: 609340-89-8).
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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 6
Topological polar surface area 91.85
Molecular weight 407.1
XLogP 3.63
No. Lipinski's rules broken 0
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Canonical SMILES OC(=O)CCc1c(C)ccc2c1CCC(C2)NS(=O)(=O)c1ccc(cc1)Cl
Isomeric SMILES OC(=O)CCc1c(C)ccc2c1CC[C@H](C2)NS(=O)(=O)c1ccc(cc1)Cl
InChI InChI=1S/C20H22ClNO4S/c1-13-2-3-14-12-16(6-9-19(14)18(13)10-11-20(23)24)22-27(25,26)17-7-4-15(21)5-8-17/h2-5,7-8,16,22H,6,9-12H2,1H3,(H,23,24)/t16-/m1/s1
1. Cimetière B, Dubuffet T, Muller O, Descombes JJ, Simonet S, Laubie M, Verbeuren TJ, Lavielle G. (1998)
Synthesis and biological evaluation of new tetrahydronaphthalene derivatives as thromboxane receptor antagonists.
Bioorg Med Chem Lett, 8 (11): 1375-80. [PMID:9871769]