| Size | Price | Stock | Qty |
|---|---|---|---|
| 5mg |
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| Other Sizes |
| Targets |
SARS-CoV-2 3CL protease, COVID-19[1]
Ibuzatrelvir targets the SARS-CoV-2 main protease (Mpro, also known as 3CLpro or nsp5 protease). Mpro is a cysteine protease essential for viral polyprotein processing and is a validated target for antiviral therapy. By inhibiting Mpro, Ibuzatrelvir prevents the cleavage of viral polyproteins into functional proteins, thereby blocking viral replication. The compound is a second-generation inhibitor with improved metabolic stability. |
|---|---|
| ln Vitro |
In cell-free biochemical systems, Ibuzatrelvir inhibits the SARS-CoV-2 main protease (Mpro/3CLpro). The compound's inhibition of Mpro can be assessed using fluorogenic substrates that are cleaved by the protease. The compound demonstrates significant efficacy in inhibiting viral replication in biochemical assays.
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| ln Vivo |
In cell-based assays, Ibuzatrelvir inhibits SARS-CoV-2 replication in infected cells. The compound's antiviral activity is assessed by measuring viral replication using qRT-PCR or plaque assays. Ibuzatrelvir shows promise in reducing the severity and duration of respiratory viral infections. It is an antiviral compound designed to inhibit the SARS-CoV-2 3CL protease.
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| Enzyme Assay |
The cell-free assay for Mpro inhibition involves measuring the enzymatic activity of purified SARS-CoV-2 main protease in the presence of the compound. The assay uses a fluorogenic peptide substrate that is cleaved by Mpro, releasing a fluorescent signal. The compound is incubated with the enzyme and substrate, and the fluorescence is measured over time. The IC50 is determined from dose-response curves.
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| Cell Assay |
Cell-based assays for Ibuzatrelvir involve culturing SARS-CoV-2-infected cells and treating them with the compound at concentrations ranging from 0.001 to 10 μM. Antiviral activity is assessed by measuring viral replication using qRT-PCR or by measuring viral protein expression. Cell viability is assessed using MTT or CCK-8 assays. The compound's ability to inhibit viral replication is determined from dose-response curves.
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| Animal Protocol |
In animal models, Ibuzatrelvir has been evaluated for its antiviral activity against SARS-CoV-2. Typical studies involve oral administration of the compound to virus-infected mice or other animal models. Viral load in tissues, inflammatory markers, and survival are assessed. The compound's oral bioavailability and improved metabolic stability support its efficacy in vivo.
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| ADME/Pharmacokinetics |
Ibuzatrelvir exhibits favorable pharmacokinetic properties including oral bioavailability and improved metabolic stability. The compound is orally bioavailable and achieves therapeutic concentrations in tissues. Detailed pharmacokinetic parameters including plasma half-life, clearance, and volume of distribution have been reported in preclinical studies. The compound's improved metabolic stability supports once-daily dosing.
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| Toxicity/Toxicokinetics |
Ibuzatrelvir is an investigational compound and its toxicity profile is being evaluated in preclinical studies. As a protease inhibitor, potential toxicities include effects on host proteases and off-target effects. Standard toxicology studies in animal models are conducted to determine the maximum tolerated dose, target organ toxicity, and safety profile. The compound's improved metabolic stability may also improve its safety profile.
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| References |
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| Additional Infomation |
Ibuzatrelvir is an investigational compound being developed for the treatment of COVID-19. It is a second-generation, orally bioavailable inhibitor of the SARS-CoV-2 main protease (Mpro/3CLpro) with improved metabolic stability. Clinical trials have been conducted or are planned to evaluate its safety and efficacy. The compound is not yet approved for clinical use.
|
| Molecular Formula |
C21H30F3N5O5
|
|---|---|
| Molecular Weight |
489.488615512848
|
| Exact Mass |
489.219
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| CAS # |
2755812-39-4
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| PubChem CID |
163362000
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| Appearance |
White to off-white solid powder
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| LogP |
1.7
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| Hydrogen Bond Donor Count |
3
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| Hydrogen Bond Acceptor Count |
9
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| Rotatable Bond Count |
8
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| Heavy Atom Count |
34
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| Complexity |
863
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| Defined Atom Stereocenter Count |
5
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| SMILES |
CC(C)(C)[C@@H](C(=O)N1C[C@@H](C[C@H]1C(=O)N[C@@H](C[C@@H]2CCNC2=O)C#N)C(F)(F)F)NC(=O)OC
|
| InChi Key |
WGNWEPPRWQKSKI-AIEDFZFUSA-N
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| InChi Code |
InChI=1S/C21H30F3N5O5/c1-20(2,3)15(28-19(33)34-4)18(32)29-10-12(21(22,23)24)8-14(29)17(31)27-13(9-25)7-11-5-6-26-16(11)30/h11-15H,5-8,10H2,1-4H3,(H,26,30)(H,27,31)(H,28,33)/t11-,12+,13-,14-,15+/m0/s1
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| Chemical Name |
methyl N-[(2S)-1-[(2S,4R)-2-[[(1S)-1-cyano-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
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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) |
May dissolve in DMSO (in most cases), if not, try other solvents such as H2O, Ethanol, or DMF with a minute amount of products to avoid loss of samples
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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 | 2.0429 mL | 10.2147 mL | 20.4294 mL | |
| 5 mM | 0.4086 mL | 2.0429 mL | 4.0859 mL | |
| 10 mM | 0.2043 mL | 1.0215 mL | 2.0429 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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