Simeprevir sodium

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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.

Chemical Structure

Simeprevir sodium
CAS# 1241946-89-3 (sodium)

Theoretical Analysis

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

Price and Availability

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50.0mg USD 150.0 Same day
100.0mg USD 250.0 Same day
200.0mg USD 450.0 Same day
500.0mg USD 950.0 Same day
1.0g USD 1650.0 Same day
2.0g USD 2950.0 Same day
5.0g USD 4650.0 Same day
10.0g USD 6950.0 2 Weeks
20.0g USD 9950.0 2 Weeks
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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 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

Preparing Stock Solutions

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.

Recalculate based on batch purity %
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

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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.

Additional Information

Related CAS#
1241946-89-3 (Simeprevir sodium)
923604-59-5 (Simeprevir)