Ensitrelvir fumarate
Based on 17 publication(s) in Google Scholar
Ensitrelvir (S-217622) fumarate is the first orally active non-covalent, non-peptidic, SARS-CoV-2 3CL protease inhibitor (IC50=13 nM).
Para uso exclusivo en investigación. No vendemos a pacientes.
- Pureza : 99.94%
- No. CAS: 2757470-18-9
- Fòrmula: C26H21ClF3N9O6
- Peso molecular:647.95
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Almacenamiento:
4°C, sealed storage, away from moisture
* In solvent : -80°C, 6 months; -20°C, 1 month (sealed storage, away from moisture)
To place orders, for customer services and technical support, please contact: MedChemExpress USA
Tel: 609-228-6898 E-mail: [email protected] [email protected]
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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
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Publications Citing Use of MedChemExpress (MCE) Ensitrelvir fumarate
More- Nat Commun. 2023 Feb 25;14(1):1076. [Abstract]
- Anal Chem. 2026 Jun 23. [Abstract]
- Emerg Microbes Infect. 2025 Dec;14(1):2552716. [Abstract]
- ACS Omega. 2026 Jan 14;11(3):4541-4550. [Abstract]
- PNAS Nexus. 2025 Jan 7;4(1):pgae578. [Abstract]
- Structure. 2023 Sep 7;31(9):1016-1024.e3. [Abstract]
- J Virol. 2026 Mar 30;100(4).
- J Biol Chem. 2023 Jul;299(7):104886. [Abstract]
- ACS Pharmacol Transl Sci. 2026 Jan 28.
- ACS Pharmacol Transl Sci. 2025 Oct 9;8(11):3944-3952. [Abstract]
- Res Sq. 2025 Jul 29.
- bioRxiv. 2025 May 30:2025.05.28.656516. [Abstract]
- Res Sq. 2025 Apr 20.
- bioRxiv. 2024 Feb 3.
- bioRxiv. 2023 Nov 27.
- bioRxiv. 2023 Oct 21.
- bioRxiv. 2023 Feb 27:2023.02.25.530000. [Abstract]
Actividad biológica
Descripciòn
In Vitro
In a cytopathic effect (cpe)-inhibition assay of SARS-CoV-2 infected VeroE6/TMPRSS2 cells, Ensitrelvir fumarate shows the EC50 values are approximately 0.4 μM for both wild-type virus and Alpha, Beta, Gamma and Delta variants. EC50 values for SARS-CoV and MERS-CoV were 0.21 and 1.4 μM respectively[1].
MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only.
In Vivo
MedChemExpress (MCE) has not independently confirmed the accuracy of these methods. They are for reference only.
Ensayo clínico
| NCT Number | Sponsor | Condition | Start Date |
Phase
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|---|---|---|---|---|
| NCT01329991 | Plexxikon| | 2011-05 | PHASE1 |
Chemical Information
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No. CAS 2757470-18-9
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Appearance Solid
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Peso molecular 647.95
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Fòrmula C26H21ClF3N9O6
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Color White to off-white
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SMILES
FC1=C(CN2C(N(CC3=NN(C)C=N3)C(N/C2=N\C4=CC5=CN(C)N=C5C=C4Cl)=O)=O)C=C(F)C(F)=C1.O=C(O)/C=C/C(O)=O
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Synonyms
S-217622 fumarate
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Envío
Room temperature in continental US; may vary elsewhere.
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Almacenamiento
4°C, sealed storage, away from moisture
* In solvent : -80°C, 6 months; -20°C, 1 month (sealed storage, away from moisture)
Publications (17)
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Journal Impact Factor
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Most Recent
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Nat Commun
Identification of SARS-CoV-2 Mpro inhibitors containing P1' 4-fluorobenzothiazole moiety highly active against SARS-CoV-2. [Abstract]2023 Feb 25;14(1):1076. PMID: 36841831 -
Anal Chem
Decoding Enzyme-Inhibitor Kinetic Mechanisms by Isothermal Titration Calorimetry: The Case of SARS-CoV-2 3CLpro. [Abstract]2026 Jun 23. PMID: 42334227 -
Emerg Microbes Infect
SARS-CoV-2 Mpro inhibitor ensitrelvir: asymmetrical cross-resistance with nirmatrelvir and emerging resistance hotspots. [Abstract]2025 Dec;14(1):2552716. PMID: 41088534 -
ACS Omega
Impact of Single Halogen Atom Substitutions on Antiviral Profile of Inhibitors Targeting SARS-CoV‑2 Main Protease. [Abstract]2026 Jan 14;11(3):4541-4550. PMID: 41626465 -
PNAS Nexus
An orally available P1'-5-fluorinated Mpro inhibitor blocks SARS-CoV-2 replication without booster and exhibits high genetic barrier. [Abstract]2025 Jan 7;4(1):pgae578. PMID: 39831159 -
Structure
2023 Sep 7;31(9):1016-1024.e3. PMID: 37421945 -
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J Biol Chem
Contribution of the catalytic dyad of SARS-CoV-2 main protease to binding covalent and noncovalent inhibitors. [Abstract]2023 Jul;299(7):104886. PMID: 37271339 -
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ACS Pharmacol Transl Sci
Development of a Cell-Based Recombinant Green Fluorescent Protein Assay System for Generalized Discovery of Viral Protease Inhibitors. [Abstract]2025 Oct 9;8(11):3944-3952. PMID: 41262580 -
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bioRxiv
A non-spike nucleocapsid R204P mutation in SARS-CoV-2 Omicron XEC enhances inflammation and pathogenicity. [Abstract]2025 May 30:2025.05.28.656516. PMID: 40502047 -
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bioRxiv
2023 Feb 27:2023.02.25.530000. PMID: 36909573
Solvente y solubilidad
In Vitro:
DMSO : 100 mg/mL (154.33 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 (sealed storage, away from moisture). 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 (sealed storage, away from moisture). 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 (3.86 mM); Suspended solution; Need ultrasonic
This protocol yields a suspended solution of 2.5 mg/mL. Suspended solution can be used for oral and intraperitoneal injection.
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 (3.86 mM); Suspended solution; Need ultrasonic
This protocol yields a suspended solution of 2.5 mg/mL. Suspended solution can be used for oral and intraperitoneal injection.
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. * In solvent : -80°C, 6 months; -20°C, 1 month (sealed storage, away from moisture)
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 (278 KB)
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SDS (394 KB)
- English - EN (394 KB)
- Français - FR (394 KB)
- Deutsch - DE (394 KB)
- Norwegian - NO (394 KB)
- Español - ES (394 KB)
- Swedish - SV (394 KB)
- Italian - IT (394 KB)
- Korean - KR (394 KB)
- Portuguese - PT (394 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 (sealed storage, away from moisture). 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 | 1.5433 mL | 7.7166 mL | 15.4333 mL | 38.5832 mL |
| 5 mM | 0.3087 mL | 1.5433 mL | 3.0867 mL | 7.7166 mL | |
| 10 mM | 0.1543 mL | 0.7717 mL | 1.5433 mL | 3.8583 mL | |
| 15 mM | 0.1029 mL | 0.5144 mL | 1.0289 mL | 2.5722 mL | |
| 20 mM | 0.0772 mL | 0.3858 mL | 0.7717 mL | 1.9292 mL | |
| 25 mM | 0.0617 mL | 0.3087 mL | 0.6173 mL | 1.5433 mL | |
| 30 mM | 0.0514 mL | 0.2572 mL | 0.5144 mL | 1.2861 mL | |
| 40 mM | 0.0386 mL | 0.1929 mL | 0.3858 mL | 0.9646 mL | |
| 50 mM | 0.0309 mL | 0.1543 mL | 0.3087 mL | 0.7717 mL | |
| 60 mM | 0.0257 mL | 0.1286 mL | 0.2572 mL | 0.6431 mL | |
| 80 mM | 0.0193 mL | 0.0965 mL | 0.1929 mL | 0.4823 mL | |
| 100 mM | 0.0154 mL | 0.0772 mL | 0.1543 mL | 0.3858 mL |
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