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| Targets |
SARS-CoV-2 3CLpro-IN-2 targets the 3CL protease (3CLpro, also known as main protease or Mpro) of SARS-CoV-2. 3CLpro is a cysteine protease that cleaves the viral polyprotein into functional proteins essential for viral replication. By inhibiting 3CLpro, the compound prevents viral replication and has potential for the research of SARS-CoV-2 diseases. This target is conserved among coronaviruses, making it an attractive target for broad-spectrum antiviral research.
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| ln Vitro |
In vitro, SARS-CoV-2 3CLpro-IN-2 is a potent inhibitor of 3CL protease. It inhibits the enzymatic activity of 3CLpro, preventing the cleavage of viral polyprotein and subsequent viral replication. However, specific IC50 values and detailed in vitro activity data are not extensively reported in the available literature. The compound shows potential for SARS-CoV-2 disease research.
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| ln Vivo |
In vivo, SARS-CoV-2 3CLpro-IN-2 is expected to show efficacy in animal models of SARS-CoV-2 infection by inhibiting viral replication. However, specific in vivo efficacy data for this compound are not extensively reported in the available literature. The compound is a promising candidate for further development as an antiviral agent.
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| Enzyme Assay |
In vitro enzyme/receptor binding assays for SARS-CoV-2 3CLpro-IN-2 typically involve protease activity assays using purified recombinant 3CLpro enzyme. The assay is performed in 384-well plates with assay buffer (20 mM Tris-HCl pH 7.3, 100 mM NaCl, 1 mM EDTA, 0.01% Tween-20). The compound (typically 0.001-100 μM) is incubated with the enzyme and a fluorogenic substrate (e.g., Dabcyl-KTSAVLQ-SGFRKME-Edans) at 37°C for 30-60 minutes. Fluorescence is measured at excitation 340 nm and emission 490 nm. The IC50 is determined from dose-response curves.
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| Cell Assay |
In vitro cellular assays for SARS-CoV-2 3CLpro-IN-2 use Vero E6 cells infected with SARS-CoV-2. Cells are cultured in DMEM with 2% FBS and treated with various concentrations of the compound (typically 0.001-10 μM) for 48-72 hours. Viral replication is quantified by plaque assay or qRT-PCR for viral RNA. Cytotoxicity is assessed using MTT assays. The EC50 for antiviral activity and CC50 for cytotoxicity are determined.
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| Animal Protocol |
In vivo animal studies with SARS-CoV-2 3CLpro-IN-2 would typically use mouse models of SARS-CoV-2 infection (e.g., K18-hACE2 transgenic mice). Mice are infected intranasally with SARS-CoV-2 and treated with the compound orally or intraperitoneally at doses of 1-50 mg/kg, once or twice daily for 3-7 days. Viral load in lungs and other tissues is measured by qRT-PCR. Lung histopathology, cytokine levels, and survival are assessed.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of SARS-CoV-2 3CLpro-IN-2: The compound is soluble in DMSO (100 mg/mL, 200.24 mM) with ultrasonic assistance. Specific PK parameters such as oral bioavailability, half-life, and tissue distribution are not extensively reported. The compound has a molecular weight of 499.39. It is expected to be metabolized by hepatic enzymes.
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| Toxicity/Toxicokinetics |
The toxicity profile of SARS-CoV-2 3CLpro-IN-2 is not extensively reported in the available literature. As a protease inhibitor, potential toxicities may include off-target effects on host proteases. The compound is for research use only and not for human therapeutic use. Standard toxicity studies would include cytotoxicity assays in normal cell lines and acute toxicity in rodents.
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| References | |
| Additional Infomation |
SARS-CoV-2 3CLpro-IN-2 (CAS 2765088-93-3, Compound 1) is a potent inhibitor of the 3CL protease of SARS-CoV-2. It has a molecular formula of C21H18F5N5O4 and a molecular weight of 499.39. The compound targets a key enzyme essential for viral replication and has potential for research on COVID-19 therapeutics. It is available for research purposes only and is not approved for clinical use.
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| Molecular Formula |
C21H18F5N5O4
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|---|---|
| Molecular Weight |
499.390741825104
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| Exact Mass |
499.127
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| CAS # |
2765088-93-3
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| PubChem CID |
162533922
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| Appearance |
White to off-white solid powder
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| LogP |
3.3
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
9
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| Rotatable Bond Count |
8
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| Heavy Atom Count |
35
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| Complexity |
822
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C(C1C=C(C(=C(C=1)F)F)F)N1C(N(C(N/C/1=N\C1C=CC(=CC=1C)OC(F)F)=O)CC(=O)NC)=O
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| InChi Key |
JHDIUUFGPILEJO-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C21H18F5N5O4/c1-10-5-12(35-18(25)26)3-4-15(10)28-19-29-20(33)31(9-16(32)27-2)21(34)30(19)8-11-6-13(22)17(24)14(23)7-11/h3-7,18H,8-9H2,1-2H3,(H,27,32)(H,28,29,33)
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| Chemical Name |
2-[4-[4-(difluoromethoxy)-2-methylanilino]-2,6-dioxo-3-[(3,4,5-trifluorophenyl)methyl]-1,3,5-triazin-1-yl]-N-methylacetamide
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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 Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture and light. |
| 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 : ~100 mg/mL (~200.24 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (5.01 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 (5.01 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (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 corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.0024 mL | 10.0122 mL | 20.0244 mL | |
| 5 mM | 0.4005 mL | 2.0024 mL | 4.0049 mL | |
| 10 mM | 0.2002 mL | 1.0012 mL | 2.0024 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.
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