Simnotrelvir (Synonyms: SIM0417; SARS-CoV-2-IN-41)

Cat. No.: HY-154965: FAQs
Data Sheet SDS COA Handling Instructions

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SARS-CoV-2-IN-41 (compound 2) is a potent SARS-CoV-2 3CL^pro inhibitor with an IC₅₀ value of 0.022 µM. SARS-CoV-2-IN-41 shows antiviral effect.

For research use only. We do not sell to patients.

Simnotrelvir Chemical Structure

CAS No. : 2920904-06-7

Size	Price	Stock
1 mg	USD 480	Ask For Quote & Lead Time
5 mg	USD 1250	Ask For Quote & Lead Time
10 mg	USD 2000	Ask For Quote & Lead Time

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This product is a controlled substance and not for sale in your territory.

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Biological Activity
Purity & Documentation
References
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Description

SARS-CoV-2-IN-41 (compound 2) is a potent SARS-CoV-2 3CL^pro inhibitor with an IC₅₀ value of 0.022 µM. SARS-CoV-2-IN-41 shows antiviral effect^[1].

IC₅₀ & Target

IC₅₀: 0.022 µM (SARS-CoV-2 3CL^pro)^[1]

In Vivo

SARS-CoV-2-IN-41 (50, 200 mg/kg; I.p.) antiviral effect in SARS-CoV-2 infected mice^[1].

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

Animal Model:	7-8 weeks, hACE2-K18 transgenic mice (infected with the delta strain of SARS-CoV-2 by intranasal drops)^[1]
Dosage:	50, 200 mg/kg (combined with 50 mg/kg cytochrome P450 inhibitor ritonavir)
Administration:	I.p.; dose on day 0 1 time, 2 times on the 1st day, 1 time on the 2nd day
Result:	Significantly reduced the viral load in the lungs, after 4 days of infection, a sustained inhibitory effect of compound 2 on viral copy number was observed.

Molecular Weight

549.63

Formula

C₂₂H₃₀F₃N₅O₄S₂

CAS No.

2920904-06-7

Appearance

Solid

Color

White to off-white

SMILES

FC(F)(F)C(N[C@@H](C(C)(C)C)C(N1CC2(SCCS2)C[C@H]1C(N[C@H](C#N)C[C@H]3C(NCC3)=O)=O)=O)=O

Shipping

Room temperature in continental US; may vary elsewhere.

Storage

Powder	-20°C	3 years
	4°C	2 years
In solvent	-80°C	6 months
	-20°C	1 month

Solvent & Solubility

In Vitro:

DMSO : 100 mg/mL (181.94 mM; Need ultrasonic; Hygroscopic DMSO has a significant impact on the solubility of product, please use newly opened DMSO)

Preparing
Stock Solutions

Concentration Solvent Mass	1 mg	5 mg	10 mg

1 mM	1.8194 mL	9.0970 mL	18.1941 mL
5 mM	0.3639 mL	1.8194 mL	3.6388 mL
10 mM	0.1819 mL	0.9097 mL	1.8194 mL

View the Complete Stock Solution Preparation Table

* Please refer to the solubility information to select the appropriate solvent. Once prepared, please aliquot and store the solution to prevent product inactivation from repeated freeze-thaw cycles.
Storage method and period of stock solution: -80°C, 6 months; -20°C, 1 month. When stored at -80°C, please use it within 6 months. When stored at -20°C, please use it within 1 month.

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Dilution Calculator

Mass (g) = Concentration (mol/L) × Volume (L) × Molecular Weight (g/mol)

Concentration _(start) × Volume _(start) = Concentration _(final) × Volume _(final)

This equation is commonly abbreviated as: C₁V₁ = C₂V₂

In Vivo:

Select the appropriate dissolution method based on your experimental animal and administration route.

For the following dissolution methods, please ensure to first prepare a clear stock solution using an In Vitro approach and then sequentially add co-solvents:
To ensure reliable experimental results, the clarified stock solution can be appropriately stored based on storage conditions. As for the working solution for in vivo experiments, it is recommended to prepare freshly and use it on the same day.
The percentages shown for the solvents indicate their volumetric ratio in the final prepared solution. If precipitation or phase separation occurs during preparation, heat and/or sonication can be used to aid dissolution.

Protocol 1

Add each solvent one by one: 10% DMSO 40% PEG300 5% Tween-80 45% Saline
Solubility: 2.5 mg/mL (4.55 mM); Clear solution; Need ultrasonic

This protocol yields a clear solution of 2.5 mg/mL.
Taking 1 mL working solution as an example, add 100 μL DMSO stock solution (25.0 mg/mL) to 400 μL PEG300, and mix evenly; then add 50 μL Tween-80 and mix evenly; then add 450 μL Saline to adjust the volume to 1 mL.
Preparation of Saline: Dissolve 0.9 g sodium chloride in ddH₂O and dilute to 100 mL to obtain a clear Saline solution.
Protocol 2

Add each solvent one by one: 10% DMSO 90% (20% SBE-β-CD in Saline)
Solubility: 2.5 mg/mL (4.55 mM); Clear solution; Need ultrasonic

This protocol yields a clear solution of 2.5 mg/mL.
Taking 1 mL working solution as an example, add 100 μL DMSO stock solution (25.0 mg/mL) to 900 μL 20% SBE-β-CD in Saline, and mix evenly.
Preparation of 20% SBE-β-CD in Saline (4°C, storage for one week): 2 g SBE-β-CD powder is dissolved in 10 mL Saline, completely dissolve until clear.
Protocol 3

Add each solvent one by one: 10% DMSO 90% Corn Oil
Solubility: 2.5 mg/mL (4.55 mM); Clear solution; Need ultrasonic

This protocol yields a clear solution of 2.5 mg/mL. If the continuous dosing period exceeds half a month, please choose this protocol carefully.
Taking 1 mL working solution as an example, add 100 μL DMSO stock solution (25.0 mg/mL) to 900 μL Corn oil, and mix evenly.

In Vivo Dissolution Calculator

Please enter the basic information of animal experiments:

Dosage

mg/kg

Animal weight
(per animal)

Dosing volume
(per animal)

μL

Number of animals

Recommended: Prepare an additional quantity of animals to account for potential losses during experiments.

Please enter your animal formula composition:

DMSO +

Tween-80 +

Saline

Recommended: Keep the proportion of DMSO in working solution below 2% if your animal is weak.

The co-solvents required include: DMSO, . All of co-solvents are available by MedChemExpress (MCE). , Tween 80. All of co-solvents are available by MedChemExpress (MCE).

Calculation results:

Working solution concentration: mg/mL

Method for preparing stock solution: mg drug dissolved in μL DMSO (Stock solution concentration: mg/mL).

The concentration of the stock solution you require exceeds the measured solubility. The following solution is for reference only. If necessary, please contact MedChemExpress (MCE).

Method for preparing in vivo working solution for animal experiments: Take μL DMSO stock solution, add μL . μL , mix evenly, next add μL Tween 80, mix evenly, then add μL Saline.

If the continuous dosing period exceeds half a month, please choose this protocol carefully.

Please ensure that the stock solution in the first step is dissolved to a clear state, and add co-solvents in sequence. You can use ultrasonic heating (ultrasonic cleaner, recommended frequency 20-40 kHz), vortexing, etc. to assist dissolution.

Purity & Documentation

Purity: 98.85%

Select Batch:

Data Sheet (279 KB) SDS (252 KB)

COA (260 KB) HNMR (164 KB) RP-HPLC (164 KB) LCMS (413 KB)

Handling Instructions (2659 KB)

References

[1]. XiangRui et al. Cyano compound, and preparation method therefor and use thereof. WO2023051657A1.

Complete Stock Solution Preparation Table

Optional Solvent	Concentration Solvent Mass	1 mg	5 mg	10 mg	25 mg

DMSO	1 mM	1.8194 mL	9.0970 mL	18.1941 mL	45.4851 mL
	5 mM	0.3639 mL	1.8194 mL	3.6388 mL	9.0970 mL
	10 mM	0.1819 mL	0.9097 mL	1.8194 mL	4.5485 mL
	15 mM	0.1213 mL	0.6065 mL	1.2129 mL	3.0323 mL
	20 mM	0.0910 mL	0.4549 mL	0.9097 mL	2.2743 mL
	25 mM	0.0728 mL	0.3639 mL	0.7278 mL	1.8194 mL
	30 mM	0.0606 mL	0.3032 mL	0.6065 mL	1.5162 mL
	40 mM	0.0455 mL	0.2274 mL	0.4549 mL	1.1371 mL
	50 mM	0.0364 mL	0.1819 mL	0.3639 mL	0.9097 mL
	60 mM	0.0303 mL	0.1516 mL	0.3032 mL	0.7581 mL
	80 mM	0.0227 mL	0.1137 mL	0.2274 mL	0.5686 mL
	100 mM	0.0182 mL	0.0910 mL	0.1819 mL	0.4549 mL

Simnotrelvir Related Classifications

Help & FAQs

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.

Keywords:

Simnotrelvir2920904-06-7SIM0417 SARS-CoV-2-IN-41SIM 0417SIM-0417SARS-CoVSARS coronavirusInhibitorinhibitorinhibit

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