Simnotrelvir
Based on 1 publication(s) in Google Scholar
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.
Para uso exclusivo en investigación. No vendemos a pacientes.
- Pureza: 99.94%
- No. CAS: 2920904-06-7
- Fòrmula: C22H30F3N5O4S2
- Peso molecular:549.63
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Almacenamiento:Powder -20°C, 3 years , 4°C, 2 years ; In solvent -80°C, 6 months , -20°C, 1 month
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Actividad biológica
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Chemical Information
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Solvente y solubilidad
- Pureza y Documentación
- Referencias
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Help & FAQs
Publications Citing Use of MedChemExpress (MCE) Simnotrelvir
More
Actividad biológica
Descripciòn
IC50 & Target
IC50: 0.022 µM (SARS-CoV-2 3CLpro)[1]
In Vivo
MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only.
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Animal Model:7-8 weeks, hACE2-K18 transgenic mice (infected with the delta strain of SARS-CoV-2 by intranasal drops)[1]
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Dosage:50, 200 mg/kg (combined with 50 mg/kg cytochrome P450 inhibitor ritonavir)
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Administration:I.p.; dose on day 0 1 time, 2 times on the 1st day, 1 time on the 2nd day
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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.
Ensayo clínico
| NCT Number | Sponsor | Condition | Start Date |
Phase
|
|---|---|---|---|---|
| NCT01329991 | Plexxikon| | 2011-05 | PHASE1 |
Chemical Information
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No. CAS 2920904-06-7
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Appearance Solid
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Peso molecular 549.63
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Fòrmula C22H30F3N5O4S2
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Color White to off-white
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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
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Synonyms
SIM0417; SARS-CoV-2-IN-41
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Envío
Room temperature in continental US; may vary elsewhere.
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Almacenamiento
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month
Publications (1)
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Journal Impact Factor
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Most Recent
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Nat Commun
2026 May 19. PMID: 42156379
Solvente y solubilidad
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)
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.
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.
Concentration (start) × Volume (start) = Concentration (final) × Volume (final)
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.
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
This protocol yields a clear solution of ≥ 2.5 mg/mL (saturation unknown).
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.
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
This protocol yields a clear solution of ≥ 2.5 mg/mL (saturation unknown).
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:
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Recommended: Prepare an additional quantity of animals to account for potential losses during experiments.
Please enter your animal formula composition:
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%DMSO +
Recommended: Keep the proportion of DMSO in working solution below 2% if your animal is weak.
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%+
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+%Tween-80 + +
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%Saline +
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).
Working solution concentration: 0.22 mg/mL
Method for preparing stock solution: mg drug dissolved in μL DMSO. Stock solution concentration: mg/mL.
1. Take μL DMSO stock solution;
2. Add μL .
μL , mix evenly;
3. Then add μL Tween 80, mix evenly;
4. Then add μL
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.
Pureza y Documentación
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Ficha de datos (279 KB)
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SDS (252 KB)
- English - EN (252 KB)
- Français - FR (252 KB)
- Deutsch - DE (252 KB)
- Norwegian - NO (252 KB)
- Español - ES (252 KB)
- Swedish - SV (252 KB)
- Italian - IT (252 KB)
- Korean - KR (252 KB)
- Portuguese - PT (252 KB)
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Instrucciones de manejo (2659 KB)
Referencias
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 |
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| 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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