Simeprevir sodium

• CAT Number: I009489
• CAS Number: 1241946-89-3 (sodium)
• Molecular Formula: C38H46N5NaO7S2
• Molecular Weight: 771.9238
• Purity: ≥95%
• Synonyms: TMC435; TMC 435; TMC435; Simeprevir; Olysio.;sodium (cyclopropylsulfonyl)((2R,3aR,11aS,12aR,14aR,Z)-2-((2-(4-isopropylthiazol-2-yl)-7-methoxy-8-methylquinolin-4-yl)oxy)-5-methyl-4,14-dioxo-1,2,3,3a,4,5,6,7,8,9,11a,12,12a,13,14,14a-hexadecahydrocyclop
• Solubility: Soluble in DMSO.
• Storage: 0 - 4 °C for short term, or -20 °C for long term
• InChI: InChI=1S/C38H47N5O7S2.Na/c1-21(2)30-20-51-35(40-30)29-18-32(26-13-14-31(49-5)22(3)33(26)39-29)50-24-16-27-28(17-24)36(45)43(4)15-9-7-6-8-10-23-19-38(23,41-34(27)44)37(46)42-52(47,48)25-11-12-25;/h8,10,13-14,18,20-21,23-25,27-28H,6-7,9,11-12,15-17,19H2,1-5
• InChIKey: LLXQGDWGCCKOQP-MVZLLIIPSA-M
• SMILES: O=C([N-]S(=O)(C1CC1)=O)[C@]23NC([C@@](C[C@@H](OC4=CC(C5=NC(C(C)C)=CS5)=NC6=C(C)C(OC)=CC=C46)C7)([H])[C@]7([H])C(N(C)CCCC/C=C[C@]2([H])C3)=O)=O.[Na+]

Simeprevir, also known as TMC43, is a drug for the treatment and cure of hepatitis C. In the United States, simeprevir is approved by the Food and Drug Administration for use in combination with peginterferon-alfa and ribavirin for hepatitis C and hepatitis B. Simeprevir has been approved in Japan for the treatment of chronic hepatitis C infection, genotype 1.

Reference

1:J Am Pharm Assoc (2003). 2014 Mar-Apr;54(2):202-7. doi: 10.1331/JAPhA.2014.14513. New drugs: simeprevir, sofosbuvir, and dolutegravir sodium.Hussar DA,Jin ZJ, PMID: 24632934 DOI: 10.1331/JAPhA.2014.14513