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
Selectivity at GPCRs
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Target Sp. Type Action Value Parameter Concentration range (M) Reference
TP receptor Hs Antagonist Antagonist 6.5 pIC50 - 1
pIC50 6.5 (IC50 3.2x10-7 M) [1]