| Size | Price | Stock | Qty |
|---|---|---|---|
| 5mg |
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| Other Sizes |
| Targets |
SARS-CoV-2 main protease (MPro). Mpro inhibitor N3 is a potent inhibitor of the SARS-CoV-2 main protease, which is essential for viral replication. It also inhibits the main protease of other coronaviruses.
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| ln Vitro |
Mpro inhibitor N3 (0-100 µM) exhibits antiviral efficacy against SARS-CoV-2, with an EC50 value of 16.77 µM[1]. The proliferation of viruses is inhibited by Mpro inhibitor N3 (0-50 µM; 14 h), with IC50 values of 4, 8.8, and 2.7 µM for HCoV-229E, FIPV, and MHV-A59, respectively [2].
Mpro inhibitor N3 has an EC50 of 16.77 µM against SARS-CoV-2 in vitro. It inhibits viral growth with IC50s of 4, 8.8, and 2.7 µM against HCoV-229E, FIPV, and MHV-A59, respectively. It inhibits SARS-CoV-2 viral cell entry in a plaque reduction assay (IC50 = 16.8 µM). |
| ln Vivo |
In chicken embryos, Mpro inhibitor N3 (0-0.64 µM; 3, 6 h) demonstrates antiviral efficacy against IBV [3].
In vivo activity data for Mpro inhibitor N3 is not extensively detailed in the literature. As a viral protease inhibitor, it is expected to show efficacy in animal models of SARS-CoV-2 infection. Its broad-spectrum activity against coronaviruses suggests it may be a valuable tool for studying coronavirus biology. |
| Enzyme Assay |
In vitro enzyme assays are performed using recombinant SARS-CoV-2 MPro and a fluorogenic peptide substrate. The protease activity is measured by fluorescence. The compound is incubated with the enzyme and substrate, and the inhibition of protease activity is quantified.
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| Cell Assay |
In vitro antiviral activity is assessed in SARS-CoV-2-infected cell lines (e.g., Vero E6 cells). Cells are treated with Mpro inhibitor N3, and viral RNA levels are measured by qRT-PCR. Viral titers are determined by plaque assay. Cytotoxicity is evaluated using standard cell viability assays.
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| Animal Protocol |
Animal/Disease Models: Chicken embryos[3]
Doses: 0-0.64 µM Route of Administration: 3, 6 h with 100-EID50 titer of IBV M41 virus Experimental Results: demonstrated that N3 is able to penetrate cells to inhibit the replication of IBV viruses, probably at the beginning of infection, with the PD50 of 0.13 μmol for the 3-h group and 0.17 μmol for the 6-h group. In vivo efficacy studies are performed in mouse models of SARS-CoV-2 infection (e.g., hACE2 transgenic mice). Mpro inhibitor N3 is administered intraperitoneally or orally. Viral loads in lung and other tissues are quantified by qRT-PCR. Survival rates and clinical scores are monitored. Lung pathology is assessed by histology. |
| ADME/Pharmacokinetics |
Mpro inhibitor N3 has a molecular weight of 680.79 and a molecular formula of C35H48N6O8. It is soluble in DMSO. Detailed pharmacokinetic parameters such as oral bioavailability and half-life are available from specialized databases. It is stored at -20°C.
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| Toxicity/Toxicokinetics |
Detailed toxicological profiles of Mpro inhibitor N3 are not extensively reported. As a research compound, it is expected to have a manageable safety profile at the concentrations used in antiviral assays. Cytotoxicity is assessed in parallel with antiviral activity to determine the selectivity index.
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| References |
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| Additional Infomation |
N-[(5-methyl-1,2-oxazol-3-yl)carbonyl]-L-alanyl-L-valine-N-{(2S,3E)-5-(benzyloxy)-5-oxo-1-[(3S)-2-oxopyrrolidine-3-yl]pent-3-en-2-yl}-L-leucine is a tripeptide formed by the condensation of the carboxyl group of N-[(5-methyl-1,2-oxazol-3-yl)carbonyl]-L-alanyl-L-valine with the amino group of benzyl(2E,4S)-4-(L-leucineamide)-5-[(3S)-2-oxopyrrolidine-3-yl]pent-2-enoate. It is an inhibitor of the SARS-CoV-2 main protease. It exhibits antiviral, EC 3.4.22.69 (SARS coronavirus main protease) inhibitor, and anticoronavirus drug activity. It is a tripeptide, belonging to the isoxazole class, pyrrolidine-2-one class, and benzyl ester class of compounds.
Mpro inhibitor N3 is a research-grade SARS-CoV-2 MPro inhibitor. It is used as a tool to study coronavirus replication and as a lead compound for antiviral drug discovery. It is not approved for clinical use. Its molecular formula is C35H48N6O8 and its molecular weight is 680.79. |
| Molecular Formula |
C35H48N6O8
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|---|---|
| Molecular Weight |
680.79
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| Exact Mass |
680.353
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| CAS # |
884650-98-0
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| PubChem CID |
6323191
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| Appearance |
Off-white to light yellow solid powder
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| Density |
1.192±0.06 g/cm3(Predicted)
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| Boiling Point |
990.8±65.0 °C(Predicted)
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| LogP |
3.4
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| Hydrogen Bond Donor Count |
5
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| Hydrogen Bond Acceptor Count |
9
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| Rotatable Bond Count |
18
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| Heavy Atom Count |
49
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| Complexity |
1190
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| Defined Atom Stereocenter Count |
5
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| SMILES |
CC1=CC(=NO1)C(=O)N[C@@H](C)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]2CCNC2=O)/C=C/C(=O)OCC3=CC=CC=C3
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| InChi Key |
IDBWWEGDLCFCTD-VNEMRZQUSA-N
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| InChi Code |
InChI=1S/C35H48N6O8/c1-20(2)16-27(39-35(47)30(21(3)4)40-31(43)23(6)37-34(46)28-17-22(5)49-41-28)33(45)38-26(18-25-14-15-36-32(25)44)12-13-29(42)48-19-24-10-8-7-9-11-24/h7-13,17,20-21,23,25-27,30H,14-16,18-19H2,1-6H3,(H,36,44)(H,37,46)(H,38,45)(H,39,47)(H,40,43)/b13-12+/t23-,25-,26+,27-,30-/m0/s1
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| Chemical Name |
benzyl (E,4S)-4-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[(5-methyl-1,2-oxazole-3-carbonyl)amino]propanoyl]amino]butanoyl]amino]pentanoyl]amino]-5-[(3S)-2-oxopyrrolidin-3-yl]pent-2-enoate
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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 : 20 mg/mL (29.38 mM)
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| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples.
Injection Formulations
Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline)(e.g. IP/IV/IM/SC) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). View More
Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] Oral Formulations
Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). View More
Oral Formulation 3: Dissolved in PEG400 (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.4689 mL | 7.3444 mL | 14.6888 mL | |
| 5 mM | 0.2938 mL | 1.4689 mL | 2.9378 mL | |
| 10 mM | 0.1469 mL | 0.7344 mL | 1.4689 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.
Link: https://clinicaltrials.gov/ct2/show/NCT02426632
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