zifaxaban   Click here for help

GtoPdb Ligand ID: 10099

Synonyms: TY-602 | TY602
Compound class: Synthetic organic
Comment: Zifaxaban is an orally active direct factor Xa inhibitor [2]. There is one patent hit for this compound, WO2014183665A1 [1].
Zifaxaban appears to be a 'pseudo' INN. It includes the INN stem for a factor Xa inhibitor ("xaban"), but has not (yet) been submitted to the World Health Organisation for ratification.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 1
Rotatable bonds 6
Topological polar surface area 108.36
Molecular weight 429.06
XLogP 2.77
No. Lipinski's rules broken 0
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Canonical SMILES O=C1OC(CN1c1ccc(cc1)n1ccccc1=O)CNC(=O)c1ccc(s1)Cl
Isomeric SMILES O=C1O[C@H](CN1c1ccc(cc1)n1ccccc1=O)CNC(=O)c1ccc(s1)Cl
InChI InChI=1S/C20H16ClN3O4S/c21-17-9-8-16(29-17)19(26)22-11-15-12-24(20(27)28-15)14-6-4-13(5-7-14)23-10-2-1-3-18(23)25/h1-10,15H,11-12H2,(H,22,26)/t15-/m0/s1
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Molecular structure representations generated using Open Babel