WARNING: This product is for research use only, not for human or veterinary use.
MedKoo CAT#: 314237
CAS#: 1241946-89-3 (sodium)
Description: 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.
MedKoo Cat#: 314237
Name: Simeprevir sodium
CAS#: 1241946-89-3 (sodium)
Chemical Formula: C38H46N5NaO7S2
Exact Mass:
Molecular Weight: 771.9238
Elemental Analysis: C, 59.13; H, 6.01; N, 9.07; Na, 2.98; O, 14.51; S, 8.31
Related CAS #: 1241946-89-3 (sodium) 923604-59-5 (free acid)
Synonym: TMC435; TMC 435; TMC435; Simeprevir; Olysio.
IUPAC/Chemical Name: 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-hexadecahydrocyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a-carbonyl)amide
InChi Key: LLXQGDWGCCKOQP-MVZLLIIPSA-M
InChi Code: 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,6-7,9,11-12,15-17,19H2,1-5H3,(H2,41,42,44,46);/q;+1/p-1/b10-8-;/t23-,24-,27-,28-,38-;/m1./s1
SMILES Code: 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+]
Appearance: Solid powder
Purity: >98% (or refer to the Certificate of Analysis)
Shipping Condition: Shipped under ambient temperature as non-hazardous chemical. This product is stable enough for a few weeks during ordinary shipping and time spent in Customs.
Storage Condition: Dry, dark and at 0 - 4 C for short term (days to weeks) or -20 C for long term (months to years).
Solubility: Soluble in DMSO.
Shelf Life: >2 years if stored properly
Drug Formulation: This drug may be formulated in DMSO
Stock Solution Storage: 0 - 4 C for short term (days to weeks), or -20 C for long term (months).
HS Tariff Code: 2934.99.9001
The following data is based on the product molecular weight 771.9238 Batch specific molecular weights may vary from batch to batch due to the degree of hydration, which will affect the solvent volumes required to prepare stock solutions.
| Concentration / Solvent Volume / Mass | 1 mg | 5 mg | 10 mg |
|---|---|---|---|
| 1 mM | 1.15 mL | 5.76 mL | 11.51 mL |
| 5 mM | 0.23 mL | 1.15 mL | 2.3 mL |
| 10 mM | 0.12 mL | 0.58 mL | 1.15 mL |
| 50 mM | 0.02 mL | 0.12 mL | 0.23 mL |
1: Kanda T, Nakamoto S, Wu S, Yokosuka O. New treatments for genotype 1 chronic hepatitis C - focus on simeprevir. Ther Clin Risk Manag. 2014 May 24;10:387-94. doi: 10.2147/TCRM.S50170. eCollection 2014. Review. PubMed PMID: 24920913; PubMed Central PMCID: PMC4043814.
2: Gaetano JN. Benefit-risk assessment of new and emerging treatments for hepatitis C: focus on simeprevir and sofosbuvir. Drug Healthc Patient Saf. 2014 Mar 31;6:37-45. doi: 10.2147/DHPS.S43304. eCollection 2014. Review. PubMed PMID: 24729731; PubMed Central PMCID: PMC3976205.
3: You DM, Pockros PJ. Simeprevir for the treatment of chronic hepatitis C. Expert Opin Pharmacother. 2013 Dec;14(18):2581-9. doi: 10.1517/14656566.2013.850074. Epub 2013 Oct 19. Review. PubMed PMID: 24138198.
Related CAS#
1241946-89-3 (Simeprevir sodium)
923604-59-5 (Simeprevir)
