| Size | Price | Stock | Qty |
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| 1mg |
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| 5mg |
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| 10mg |
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| Other Sizes |
| Targets |
SARS-CoV-2-IN-6 targets the SARS-CoV-2 main protease 3CLpro (also known as Mpro or nsp5), a key enzyme essential for viral replication. 3CLpro is responsible for cleaving the viral polyprotein into functional proteins required for viral replication and assembly. Inhibition of 3CLpro prevents viral replication and is a validated antiviral strategy. The compound's potent inhibition with an IC50 of 73 nM demonstrates strong binding affinity to the enzyme active site.
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| ln Vitro |
SARS-CoV-2-IN-6 displays potent enzyme inhibitory activity with an IC50 of 73 nM against SARS-CoV-2 3CLpro. As a 3CLpro inhibitor, it shows the most potent enzyme inhibitory IC50 value of 73 nM among tested compounds. The compound's potent in vitro activity demonstrates its potential as an antiviral agent against SARS-CoV-2. Further detailed studies on its mechanism of inhibition and selectivity against related proteases would provide additional insights into its antiviral potential.
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| ln Vivo |
In vivo studies for SARS-CoV-2-IN-6 have not been extensively documented in the available literature. As a potent 3CLpro inhibitor with an IC50 of 73 nM, the compound is expected to show antiviral activity in vivo. Studies in appropriate animal models of SARS-CoV-2 infection would be needed to evaluate its in vivo efficacy, pharmacokinetics, and safety profile. The compound's small molecule properties suggest potential for oral bioavailability and tissue penetration.
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| Enzyme Assay |
For 3CLpro enzyme inhibition assays, purified SARS-CoV-2 3CLpro is incubated with a fluorogenic peptide substrate (e.g., Dabcyl-KTSAVLQSGFRKME-Edans) and SARS-CoV-2-IN-6 at various concentrations. The cleavage of the substrate by the enzyme results in fluorescence increase, which is monitored over time using a fluorescence plate reader at appropriate excitation/emission wavelengths. IC50 values are calculated from dose-response curves by fitting the data to a four-parameter logistic equation. Enzyme kinetics (Km, Vmax, and inhibition mode) are determined by varying substrate concentrations in the presence of fixed inhibitor concentrations.
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| Cell Assay |
For antiviral activity evaluation, Vero E6 or other susceptible cell lines are cultured in appropriate media and infected with SARS-CoV-2 at a suitable multiplicity of infection. Cells are treated with SARS-CoV-2-IN-6 at various concentrations (typically 0.001-100 μM) for 24-48 hours post-infection. Viral replication is assessed by qRT-PCR to measure viral RNA levels in culture supernatants, or by plaque reduction assays to determine the number of infectious viral particles. Cytotoxicity is assessed in parallel using MTT or CellTiter-Glo assays to determine the selectivity index.
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| Animal Protocol |
For in vivo antiviral efficacy studies, appropriate animal models (e.g., transgenic mice expressing human ACE2 or hamster models) would be infected with SARS-CoV-2 and administered SARS-CoV-2-IN-6 orally or intraperitoneally. Viral load in lung tissues and other organs would be measured by qRT-PCR, and histopathological analysis would assess lung inflammation and damage. Survival and body weight would be monitored. However, detailed in vivo protocols for SARS-CoV-2-IN-6 have not been extensively reported in the literature.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of SARS-CoV-2-IN-6 have not been fully characterized in the available literature. The compound has a molecular weight of 312.75 and is a small molecule with potential for oral bioavailability. As a 3CLpro inhibitor with potent in vitro activity (IC50 73 nM), the compound's pharmacokinetic properties would be critical for its development as an antiviral therapeutic. Comprehensive PK studies including bioavailability, half-life, protein binding, and tissue distribution are needed. The compound is typically stored at -20°C.
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| Toxicity/Toxicokinetics |
SARS-CoV-2-IN-6 is a research compound intended for laboratory use only and is not approved for human therapeutic use. As a SARS-CoV-2 3CLpro inhibitor with an IC50 of 73 nM, it is a valuable tool for studying SARS-CoV-2 infection and developing antiviral therapeutics. Standard laboratory safety precautions should be followed when handling this compound. Storage at -20°C is recommended.
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| References | |
| Additional Infomation |
SARS-CoV-2-IN-6 is a SARS-CoV-2 3CLpro inhibitor with molecular formula C17H13ClN2O2 and molecular weight 312.75. It displays potent enzyme inhibitory activity with an IC50 of 73 nM. The compound targets the main protease essential for viral replication. It is an investigational compound for research use only and has not been approved for clinical applications. Storage at -20°C is recommended.
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| Exact Mass |
312.067
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|---|---|
| CAS # |
2725749-22-2
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| PubChem CID |
156907341
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| Appearance |
Off-white to light yellow solid powder
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
3
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| Rotatable Bond Count |
5
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| Heavy Atom Count |
22
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| Complexity |
417
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C=CCN1C=CC2=C(C=CC=C21)C(=O)OC3=CC(=CN=C3)Cl
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| InChi Key |
XBVPAGLILYEOGS-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C17H13ClN2O2/c1-2-7-20-8-6-14-15(4-3-5-16(14)20)17(21)22-13-9-12(18)10-19-11-13/h2-6,8-11H,1,7H2
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| Chemical Name |
(5-chloro-3-pyridinyl) 1-prop-2-enylindole-4-carboxylate
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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 : 100 mg/mL (319.74 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (7.99 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 (7.99 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 (7.99 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
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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