Simeprevir sodium (Synonyms: TMC435 sodium; TMC435350 sodium)

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Simeprevir (TMC435; TMC435350) sodium is an oral, potent and highly specific hepatitis C virus (HCV) NS3/4A protease inhibitor with a K_i of 0.36 nM. Simeprevir sodium inhibits HCV replication with an EC₅₀ of 7.8 nM. Simeprevir sodium also potently suppresses SARS-CoV-2 replication and synergizes with Remdesivir. Simeprevir sodium inhibits the main protease (M^pro) and the RNA-dependent RNA polymerase (RdRp) of SARS-CoV-2, and also modulates host immune responses.

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Simeprevir sodium Chemical Structure

CAS No. : 1241946-89-3

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Simeprevir

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40 Publications Citing Use of MCE Simeprevir sodium

: Simeprevir sodium purchased from MedChemExpress. Usage Cited in: Eur J Med Chem. 2018 Jan 1;143:1053-1065. [Abstract]; Huh7.5 cells are infected with HCV and simultaneously treated with 7f (10 μM) or DAA (0.04 μM Simeprevir, 0.08 μM Sofosbuvir, or 16 pM Daclatasvir) or 7f plus DAA.

: Simeprevir sodium purchased from MedChemExpress. Usage Cited in: Biomed Res Int. 2017;2017:1236801. [Abstract]; Huh7.5 (HCV+) cells are treated with 1 μM of Simeprevir or solvent control. At 24 hours, the cells are washed and continuously incubated with fresh culture media containing drugs again for 48 hours. The cultural supernatants are then harvested and directly incubated to naïve Huh7.5 cells. After been passaged 1~3 times, the newly infected cells are treated with 1 μM of Simeprevir for 72 hours. Intracellular proteins are extracted and detected with WB.

: Simeprevir sodium purchased from MedChemExpress. Usage Cited in: J Med Chem. 2016 Nov 23;59(22):10268-10284. [Abstract]; Huh7.5 cells are infected with HCV (45 IU/cell) and simultaneously treated with Simeprevir (A, 0.025 μM), Sofosbuvir (B, 0.1 μM), or Daclatasvir (C, 16 pM) alone or with 1 (6.25 μM).

: Simeprevir sodium purchased from MedChemExpress. Usage Cited in: Int J Radiat Oncol Biol Phys. 2016 Nov 15;96(4):867-876. [Abstract]; Simeprevir inhibits DNA damage repair following irradiation. U251, BT474, and HepG2 cells are pretreated with Simeprevir or DMSO and irradiated at a dose of 6 Gy. After 6 hours, prolongation of γH2AX foci is detected in Simeprevir-treated cells along with decreased phosphorylation of DNA-PKcs, indicating impaired nonhomologous end-joining repair.

: Simeprevir sodium purchased from MedChemExpress. Usage Cited in: College of Medicine/School of Medicine. Seoul National University. 2016 Aug.; Pharmacologic inhibition of PI4KIIIα using Simeprevir increases the radiosensitivity in U251 cells.

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Description

IC₅₀ & Target

K_i: 0.36 nM (HCV NS3/4A protease)^[1]
EC₅₀: 7.8 nM (HCV replication)^[1]
IC₅₀: 9.6±2.3 μM (SARS-CoV-2 M^pro), 5.5±0.2 μM (SARS-CoV-2 RdRp)^[4]

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^[2].
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^[3].
Simeprevir inhibits SARS-CoV-2 in Vero E6 cells with an IC₅₀ of 9.6±2.3 μM and 5.5±0.2 μM for M^pro and RdRp, respectively^[4].

MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only.

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.))^[3].
Simeprevir (TMC435350) exhibits a medium-slow rate of absorption, well distribution with the high concentration observed in the liver, and a low clearance^[1].
Pharmacokinetic Parameters of Simeprevir (TMC435350) in male Sprague-Dawley rats^[1].

	IV (2 mg/kg)	PO (10 mg/kg)
CL (L/h/kg)	0.505
Vd_ss (h)	0.49
AUC_0-24 (μM·h)	5.21	2.79
C_max (μM)		0.73
T_max (h)		3.0
T_1/2 (h)		2.8
F (%)		11
Liver/plasma ratio at 6 h	63.5	32

MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only.

Animal Model:	Sprague-Dawley (SD) rats and cynomolgus monkeys^[3]
Dosage:	3 mg/kg
Administration:	PO; single dosage
Result:	Time at which peak concentration (T_max) of 1 hour and 2 hour for rat and monkey, respectively. Concentration at 24 h after dosing (C_{24 h}) of 0.9 and 2.3 ng/mL for rat and monkey, respectively. AUC_0-24h=1173 and 1409 ng·h/mL for rat and monkey, respectively.

Clinical Trial

Formula

C₃₈H₄₇N₅NaO₇S₂

CAS No.

1241946-89-3

SMILES

O=S(NC([C@]12[C@@](/C=C\CCCCN(C([C@@]3([H])[C@](C[C@H](C3)OC4=CC(C5=NC(C(C)C)=CS5)=NC6=C4C=CC(OC)=C6C)([H])C(N2)=O)=O)C)([H])C1)=O)(C7CC7)=O.[Na].[x]

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Room temperature in continental US; may vary elsewhere.

Storage

Please store the product under the recommended conditions in the Certificate of Analysis.

Purity & Documentation

Handling Instructions (2659 KB)

References

[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. [Content Brief]

[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. [Content Brief]

[3]. Rajagopalan R, et al. Preclinical Characterization and Human Microdose Pharmacokinetics of ITMN-8187, a Nonmacrocyclic Inhibitor of the Hepatitis C Virus NS3 Protease. Antimicrob Agents Chemother. 2016 Dec 27;61(1). pii: e01569-16. [Content Brief]

[4]. Lo HS, et al. Simeprevir Potently Suppresses SARS-CoV-2 Replication and Synergizes with Remdesivir. ACS Cent Sci. 2021 May 26;7(5):792-802. [Content Brief]

Simeprevir sodium Related Classifications

Infection

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Do most proteins show cross-species activity?
Species cross-reactivity must be investigated individually for each product. Many human cytokines will produce a nice response in mouse cell lines, and many mouse proteins will show activity on human cells. Other proteins may have a lower specific activity when used in the opposite species.

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