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10mg |
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25mg |
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50mg |
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100mg |
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250mg |
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1g |
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Ensitrelvir (also known as S-217622; trade name Xocova) is an orally bioavailable, non-covalent, non-peptidic, SARS-CoV-2 3CL protease inhibitor (IC50=13 nM) effective against the Omicron variant. On Nov 22, 2022, Ensitrelvir gained its first approval in Japan under the emergency regulatory approval system (EUA). It is an antiviral drug developed by Shionogi in partnership with Hokkaido University. It became the first Japanese domestic pill to treat COVID-19, third to be regulatorally approved in Japan; in February 2022.
ln Vitro |
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ln Vivo |
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References |
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Molecular Formula |
C22H17CLF3N9O2
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Molecular Weight |
531.884
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Exact Mass |
531.11
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Elemental Analysis |
C, 49.68; H, 3.22; Cl, 6.66; F, 10.72; N, 23.70; O, 6.02
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CAS # |
2647530-73-0
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Related CAS # |
2647530-73-0;2757470-18-9 (fumarate);
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Appearance |
Solid powder
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SMILES |
FC1=CC(CN(C(N2CC3=NN(C)C=N3)=O)/C(NC2=O)=N/C4=CC5=CN(C)N=C5C=C4Cl)=C(F)C=C1F
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InChi Key |
QMPBBNUOBOFBFS-UHFFFAOYSA-N
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InChi Code |
InChI=1S/C22H17ClF3N9O2/c1-32-7-12-4-18(13(23)5-17(12)30-32)28-20-29-21(36)35(9-19-27-10-33(2)31-19)22(37)34(20)8-11-3-15(25)16(26)6-14(11)24/h3-7,10H,8-9H2,1-2H3,(H,28,29,36)
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Chemical Name |
(E)-6-((6-chloro-2-methyl-2H-indazol-5-yl)imino)-3-((1-methyl-1H-1,2,4-triazol-3-yl)methyl)-1-(2,4,5-trifluorobenzyl)-1,3,5-triazinane-2,4-dione
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Synonyms |
Ensitrelvir; S-217622; S 217622; S217622; Xocova;
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HS Tariff Code |
2934.99.9001
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Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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Solubility (In Vitro) |
DMSO : ~50 mg/mL (~94.01 mM)
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Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (4.70 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (4.70 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C,1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. View More
Solubility in Formulation 3: ≥ 2.5 mg/mL (4.70 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. Solubility in Formulation 4: 10% DMSO+40% PEG300+5% Tween-80+45% Saline: ≥ 2.5 mg/mL (4.70 mM) |
Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
1 mM | 1.8801 mL | 9.4006 mL | 18.8012 mL | |
5 mM | 0.3760 mL | 1.8801 mL | 3.7602 mL | |
10 mM | 0.1880 mL | 0.9401 mL | 1.8801 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration: mg/mL;
Method for preparing DMSO stock solution: mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation::Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O,mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
Binding modes of 3CLpro inhibitors, their interactions, and defined pharmacophore filters for virtual screening. [3]. J Med Chem. 2022 May 12;65(9):6499-6512 td> |
Structure-based optimization of the hit compound 1 and the profile of compounds. [3]. J Med Chem. 2022 May 12;65(9):6499-6512 td> |
X-ray costructure of hit compound 1 and 3CLpro (PDB code: 7VTH). [3]. J Med Chem. 2022 May 12;65(9):6499-6512 td> |
X-ray costructure of S-217622 (3) and 3CLpro (PDB code: 7VU6). [3]. J Med Chem. 2022 May 12;65(9):6499-6512 td> |
In vitro cellular activity of S-217622. [3]. J Med Chem. 2022 May 12;65(9):6499-6512 td> |
Dose-dependent in vivo antiviral efficacy of S-217622 in mice infected with SARS-CoV-2. [3]. J Med Chem. 2022 May 12;65(9):6499-6512 td> |