| Size | Price | Stock | Qty |
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| 1mg |
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| 5mg |
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| Other Sizes |
| Targets |
This compound is a synthetic intermediate and does not have a direct biological target. Its target is the step in the chemical reaction to create the final antiviral agent. The final drugs are designed to inhibit viral proteases (3C/3CL) such as SARS-CoV-2 Mpro.
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| ln Vitro |
Antiviral agent 5 has no direct in vitro bioactivity, as it is a precursor molecule. The final drug molecules that are synthesized using Antiviral agent 5 as an intermediate are designed to show in vitro potency, such as inhibiting the enzymatic activity of the SARS-CoV-2 Mpro protein, which blocks viral replication.
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| ln Vivo |
Specific in vivo activity data is not provided. The in vivo efficacy would belong to the final drug product. For a SARS-CoV-2 Mpro inhibitor, in vivo efficacy is typically evaluated in a mouse-adapted SARS-CoV-2 infection model, measuring reductions in viral load in the lungs and prevention of weight loss.
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| Enzyme Assay |
Antiviral agent 5 is not a drug and is not used in biological assays. Its identity and purity are confirmed by standard chemical analysis. An analytical method to assess its quality is High-Performance Liquid Chromatography (HPLC) coupled with an Evaporative Light Scattering Detector (ELSD) or Mass Spectrometry (LC-MS) to determine its purity, typically >95%. Nuclear Magnetic Resonance (NMR) spectroscopy confirms its structure.
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| Cell Assay |
Cell-based assays are not performed with the intermediate itself. A typical cell-based protocol for a final drug candidate would involve infecting susceptible cells (e.g., Vero E6 or human lung epithelial cells, Calu-3) with live SARS-CoV-2. The cells are treated with serial dilutions of the final drug candidate. After 48 hours, the antiviral effect is quantified by measuring the viral RNA by RT-qPCR or by a plaque assay to determine the IC₅0.
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| Animal Protocol |
Antiviral agent 5 is not administered to animals. In vivo animal experimental protocols would be designed for the final drug candidate. A standard protocol for a SARS-CoV-2 antiviral uses a transgenic mouse model expressing the human ACE2 receptor (hACE2 mice). Mice are infected intranasally with SARS-CoV-2. The final drug candidate is then administered (e.g., orally or via IV injection) twice daily. The primary endpoints include survival rate, body weight change, lung viral titers (TCID₅0), and lung histopathology.
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| ADME/Pharmacokinetics |
As an intermediate, no PK data is provided. The PK properties of the final drug candidate would be determined in standard assays, including assessment of oral bioavailability, plasma half-life, and tissue distribution. The goal for an oral antiviral is good oral bioavailability and a long enough half-life to maintain therapeutic concentrations.
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| Toxicity/Toxicokinetics |
No specific toxicity data is available for this intermediate. The safety profile is not applicable to the intermediate. Toxicity studies, including the maximum tolerated dose (MTD) and repeat-dose toxicity, would be a critical part of the development package for the final drug candidate.
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| References |
[1]. Vuong W, et al. Improved Synthesis of a Cyclic Glutamine Analogue Used in Antiviral Agents Targeting 3C and 3CL Proteases Including SARS-CoV-2 Mpro. J Org Chem. 2021 Sep 17;86(18):13104-13110.
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| Additional Infomation |
This compound is an advanced intermediate in the synthesis of peptidomimetic protease inhibitors, a class of antivirals exemplified by drugs like nirmatrelvir (Paxlovid). Its structure contains elements (like a gamma-lactam ring) that mimic the natural substrate of the protease. Its use is strictly for medicinal chemistry research and development. It is not intended for human consumption.
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| Molecular Formula |
C18H30N2O7
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|---|---|
| Molecular Weight |
386.44
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| Exact Mass |
386.205
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| CAS # |
2698336-82-0
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| PubChem CID |
162413292
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| Appearance |
Colorless to light yellow oil
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| LogP |
2
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
7
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| Rotatable Bond Count |
9
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| Heavy Atom Count |
27
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| Complexity |
562
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| Defined Atom Stereocenter Count |
2
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| SMILES |
CC(C)(C)OC(=O)N([C@@H](C[C@@H]1CCNC1=O)C(=O)OC)C(=O)OC(C)(C)C
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| InChi Key |
HRSYZHWLVOLMAM-RYUDHWBXSA-N
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| InChi Code |
InChI=1S/C18H30N2O7/c1-17(2,3)26-15(23)20(16(24)27-18(4,5)6)12(14(22)25-7)10-11-8-9-19-13(11)21/h11-12H,8-10H2,1-7H3,(H,19,21)/t11-,12-/m0/s1
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| Chemical Name |
methyl (2S)-2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoate
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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 (258.77 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 | 2.5877 mL | 12.9386 mL | 25.8772 mL | |
| 5 mM | 0.5175 mL | 2.5877 mL | 5.1754 mL | |
| 10 mM | 0.2588 mL | 1.2939 mL | 2.5877 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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