Simeprevir|923604-59-5|(西咪匹韦; TMC435; TMC435350)-陌孚医药/Medlife

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Simeprevir (Synonyms: 西咪匹韦; TMC435; TMC435350)

目录号: PL01355 纯度: ≥99%

CAS No. :923604-59-5

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中文名称	Simeprevir
中文别名	(2R,3aR,10Z,11aS,12aR,14aR)-N-(环丙基磺酰基)-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-十四氢-2-[[7-甲氧基-8-甲基-2-[4-(1-甲基乙基)-2-噻唑基]-4-喹啉基]氧基]-5-甲基-4,14-二氧代环戊并[c]环丙并[g][1,6]二氮杂环十四烯-12a(1H)-甲酰胺;(2R,3AR,10Z,11AS,12AR,14AR)-N-(环丙基磺酰基)-2,3,3A,4,5,6,7,8,9,11A,12,13,14,14A-十四氢-2-[[7-甲氧基-8-甲基-2-[4-(1-甲基乙基)-2-噻唑基]-4-喹啉;Simeprevir(TMC 435350) 抑制剂;Simeprevir标准品;司美匹韦;西米普韦;西米普韦中间体;西咪匹韦
英文名称	Simeprevir
英文别名	(2R,3aR,10Z,11aS,12aR,14aR)-N-(Cyclopropylsulfonyl)-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydro-2-[[7-methoxy-8-methyl-2-[4-(1-methylethyl)-2-thiazolyl]-4-quinolinyl]oxy]-5-methyl-4,14-dioxocyclopenta[c]cyclopropa[g][1,6]diazacyclotetradecine-12a(1;Simeprevir;(2R,3aR,10Z,11aS,12aR,14aR)-N-(Cyclopropylsulfonyl)-2,3,3a,4,5,6,7,8,9,11a,12,13,14,14a-tetradecahydro-2-[[7-methoxy-8-methyl-2-[4-(1-methylethyl)-2-thiazolyl]-4-quinolinyl]oxy]-5-methyl-4,14-dioxocyc;Olysio (TN);Simeprivir;simprevir;TMC 435350;(2R,11aS,12aR,14aR,Z)-N-(cyclopropylsulfonyl)-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-carboxamide;TMC435;TMC-435350;9WS5RD66HZ;TMC435350;Simeprevir [USAN:INN];DB06290;(1R,4R,7Z,15R,17R)-N-Cyclopropylsulfonyl-17-[7-methoxy-8-methyl-2-(4-propan-2-yl-1,3-thiazol-2-yl)qu;Olysio;TMC 435;Simeprevir sodium
Cas No.	923604-59-5
分子式	C₃₈H₄₇N₅O₇S₂
分子量	749.94
包装储存	Powder -20°C 3 years；4°C 2 years

产品详情

Simeprevir (TMC435; TMC435350) 是一种有效、高特异性且具有口服活性的丙型肝炎病毒 (HCV) NS3/4A蛋白酶抑制剂，K_i 值为 0.36 nM，并抑制 HCV 复制，EC₅₀ 值为 7.8 nM。Simeprevir 还能有效抑制 SARS-CoV-2 的复制，并与瑞德西韦 (Remdesivir) 具有协同作用。Simeprevir 可抑制 SARS-CoV-2 的主要蛋白酶 (M^pro) 和 RNA 依赖性 RNA 聚合酶 (RdRp)，并调节宿主免疫反应。

生物活性

Simeprevir (TMC435; TMC435350) is an oral, potent and highly specific hepatitis C virus (HCV) NS3/4A protease inhibitor with a K i of 0.36 nM. Simeprevir inhibits HCV replication with an EC 50 of 7.8 nM. Simeprevir also potently suppresses SARS-CoV-2 replication and synergizes with Remdesivir. Simeprevir inhibits the main protease (M) and the RNA-dependent RNA polymerase (RdRp) of SARS-CoV-2, and also modulates host immune responses.

性状

Solid

IC50 & Target[1][2]

Ki: 0.36 nM (HCV NS3/4A protease)
EC50: 7.8 nM (HCV replication)
IC50: 9.6±2.3 μM (SARS-CoV-2 M), 5.5±0.2 μM (SARS-CoV-2 RdRp)

体外研究(In Vitro)

Simeprevir (TMC435) inhibits HCV in a dose-dependent manner in Huh7-Luc cells, with EC50 and EC90 values of 8 nM and 24 nM, respectively.
Simeprevir (TMC435) inhibits NS3/4A proteases from HCV genotypes 1 to 6 with IC50s of 1/0.9/7/30/1.5/2.2/1.6 nM for 1a/1b/2b/3a/4/5/6, respectively.
Simeprevir inhibits SARS-CoV-2 in Vero E6 cells with IC50s of 9.6±2.3 μM and 5.5±0.2 μM for M and RdRp, respectively. has not independently confirmed the accuracy of these methods. They are for reference only.

体内研究(In Vivo)

Simeprevir (TMC435) has moderate terminal elimination half-life (t 1/2 =1.5 h and 4.1 h for rat (3 mg/kg, p.o.), monkey (3 mg/kg, p.o.)).
Simeprevir (TMC435350) exhibits a medium-slow rate of absorption, well distribution with the high concentration observed in the liver, and a low clearance.
Pharmacokinetic Parameters of Simeprevir (TMC435350) in male Sprague-Dawley rats.
IV (2 mg/kg)

运输条件

Room temperature in continental US; may vary elsewhere.

储存方式

Powder -20°C 3 years；4°C 2 years

ClinicalTrial

参考文献

[1]. Raboisson P, et al. Structure-activity relationship study on a novel series of cyclopentane-containing macrocyclic inhibitors of the hepatitis C virus NS3/4A protease leading to the discovery of TMC435350. Bioorg Med Chem Lett. 2008 Sep 1;18(17):4853-8.
[2]. Lin TI, et al. In vitro activity and preclinical profile of TMC435350, a potent hepatitis C virus protease inhibitor.Antimicrob Agents Chemother. 2009 Apr;53(4):1377-85. Epub 2009 Jan 26.

溶解度数据	In Vitro: DMSO : 14.29 mg/mL (19.05 mM; Need ultrasonic)配制储备液

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Data Sheet

1：一般建议：溶解度为Medlife测试数据，可能与文献描述存在差异。这是由于生产工艺和批次不同产生的正常现象。为了使其更好的溶解，请用37℃加热试管并在超声波水浴中震动片刻。不同批次产品溶解度各有差异，仅做参考，具体以实验方案为准。

2：储存条件：粉末-20°C一般情况可以保存3年，溶于溶剂-80°C一般情况可以保存1年。不同产品及不同批次产品可能存在差异，请细致阅读产品信息，并辅助参考相关文献描述。

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