2. Anti-infection
  3. SARS-CoV
  4. Simnotrelvir

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

Cat. No.: HY-154965 Purity: 99.62%
COA Handling Instructions

Molarity Calculator

SARS-CoV-2-IN-41 (compound 2) is a potent SARS-CoV-2 3CLpro 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

Simnotrelvir Chemical Structure

CAS No. : 2920904-06-7

Size Price Stock Quantity
Solid + Solvent (Highly Recommended)
10 mM * 1 mL in DMSO
ready for reconstitution
 USD 110 In-stock
Solution
10 mM * 1 mL in DMSO USD 110 In-stock
Solid
1 mg USD 100 In-stock
5 mg USD 215 In-stock
10 mg USD 330 In-stock
25 mg USD 590 In-stock
50 mg USD 880 In-stock
100 mg USD 1200 In-stock
200 mg   Get quote  
500 mg   Get quote  

* Please select Quantity before adding items.

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Based on 1 publication(s) in Google Scholar

Simnotrelvir Related Antibodies

Top Publications Citing Use of Products

  • Biological Activity

  • Purity & Documentation

  • References

  • Customer Review

Description

SARS-CoV-2-IN-41 (compound 2) is a potent SARS-CoV-2 3CLpro 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 3CLpro)[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.
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
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.

  • Molarity Calculator

  • Dilution Calculator

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

Mass
=
Concentration
×
Volume
×
Molecular Weight *

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

This equation is commonly abbreviated as: C1V1 = C2V2

Concentration (start)

C1

×
Volume (start)

V1

=
Concentration (final)

C2

×
Volume (final)

V2

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.
In Vivo Dissolution Calculator
Please enter the basic information of animal experiments:

Dosage

mg/kg

Animal weight
(per animal)

g

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: 99.62%

COA (260 KB) HNMR (147 KB) RP-HPLC (165 KB) LCMS (111 KB)

Handling Instructions (2659 KB)
References

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.

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
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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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