Sitaxentan sodiumProduct ingredient for Sitaxentan
- Name
- Sitaxentan sodium
- Drug Entry
- Sitaxentan
Sitaxentan was marketed under the trade name Thelin for the treatment of pulmonary arterial hypertension (PAH) by Encysive Pharmaceuticals until Pfizer purchased Encysive in February 2008. In 2010, Pfizer voluntarily removed sitaxentan from the market over concerns of hepatotoxicity.
- Accession Number
- DBSALT001120
- Structure
- Synonyms
- Sitaxsentan sodium
- UNII
- 6V9JH46E20
- CAS Number
- 210421-74-2
- Weight
- Average: 476.88
Monoisotopic: 475.9879505 - Chemical Formula
- C18H14ClN2NaO6S2
- InChI Key
- MDTNUYUCUYPIHE-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H14ClN2O6S2.Na/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;/h3-5,7H,6,8H2,1-2H3;/q-1;+1
- IUPAC Name
- sodium 1-(3-{[(4-chloro-3-methyl-1,2-oxazol-5-yl)azanidyl]sulfonyl}thiophen-2-yl)-2-(6-methyl-2H-1,3-benzodioxol-5-yl)ethan-1-one
- SMILES
- [Na+].CC1=NOC([N-]S(=O)(=O)C2=C(SC=C2)C(=O)CC2=C(C)C=C3OCOC3=C2)=C1Cl
- External Links
- ChemSpider
- 5293530
- ChEMBL
- CHEMBL2105740
- Predicted Properties
Property Value Source Water Solubility 0.0293 mg/mL ALOGPS logP 3.25 ALOGPS logP 3.09 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 6.89 Chemaxon pKa (Strongest Basic) 0.75 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 104.93 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 105 m3·mol-1 Chemaxon Polarizability 42.55 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon