| Size | Price | Stock | Qty |
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| 50mg |
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| 100mg |
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| 250mg |
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| Other Sizes |
| Targets |
The compound does not have a defined biological drug target due to its role as a synthetic intermediate. However, the valine and pyrazine carboxamide motifs suggest potential binding to kinases, proteases, or other proteins when incorporated into larger molecules. As a valine derivative, it may serve as a precursor for HIV protease inhibitors or other peptidomimetic drugs. Target pathways are not established for the parent molecule.
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| ln Vitro |
Commercial ergot supplements have been made from amino acids and their derivatives. They affect the release of anabolic hormones, the availability of fuel for activity, the ability to think clearly under pressure, and the prevention of muscular damage brought on by exertion. They are regarded as advantageous synergistic food ingredients [1].
The compound itself has no reported in vitro biological activity. It is used as a chemical intermediate, not as a bioactive test article. Any in vitro activity is indirect, through final synthesized molecules. No IC50, EC50, or cytotoxicity data are available for this parent compound. Researchers use it as a starting material to generate libraries for high-throughput screening. |
| ln Vivo |
No in vivo activity data are available. The compound has not been administered to animals for efficacy or safety assessment. Its role is confined to bench chemistry to construct molecules that may subsequently be tested in vivo.
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| Enzyme Assay |
The compound is not used in direct enzyme or receptor binding assays. For chemical characterization, standard LC-MS and NMR protocols are employed. A typical solubility assay: Dissolve the compound in DMSO at 30 mg/mL with ultrasonication for 10 minutes. Dilute to final concentrations in aqueous buffers (e.g., PBS pH 7.4) to test precipitation. No binding assays are reported.
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| Cell Assay |
No cell-based protocols are established for this intermediate. For medicinal chemistry use, the compound is employed in multi-step syntheses of potential drug candidates. These final products are then evaluated in cell-based assays (e.g., cancer cell viability). A typical downstream protocol: Seed A549 or MCF-7 cells in 96-well plates (5×103 cells/well), treat with synthesized compounds (0.1-100 uM) for 48-72 hours, and measure viability with CellTiter-Glo. This intermediate is not added to cells.
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| Animal Protocol |
No animal studies have been performed with this compound. For downstream molecules, typical in vivo efficacy studies in xenograft models would be conducted. For example, immunodeficient mice bearing human tumor xenografts (subcutaneous) are treated orally or intraperitoneally with test compounds (10-100 mg/kg daily for 2-4 weeks) to assess tumor growth inhibition. No such data exist for this intermediate.
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| ADME/Pharmacokinetics |
No pharmacokinetic data are available for this compound. As a valine derivative with MW 390.48, if administered, it would likely undergo rapid metabolism by esterases (cleaving the methyl ester) and CYP450 enzymes (oxidation of the cyclohexyl ring). No ADME studies (oral bioavailability, half-life, clearance) have been reported. The compound is soluble in DMSO (30 mg/mL) and has good stability as a solid at -20degC.
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| Toxicity/Toxicokinetics |
The compound's acute toxicity has not been formally evaluated. Based on structural similarity to other amino acid derivatives, it is expected to have low acute oral toxicity (LD50 >2000 mg/kg). It may cause skin and eye irritation. Not classified as mutagenic or carcinogenic. Use standard precautions: gloves, goggles, lab coat, fume hood. Avoid inhalation of dust and skin contact. Store at -20degC, desiccated, protected from light.
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| References | |
| Additional Infomation |
(2S)-Methyl 2-(2-cyclohexyl-2-(pyrazine-2-carboxamido)acetamido)-3,3-dimethylbutanoate is not a drug and has no clinical trial or regulatory approval history. It is a research chemical intermediate listed under CAS 402958-95-6 for pharmaceutical and medicinal chemistry applications. The compound is a valine derivative, and the presence of the pyrazine carboxamide motif suggests possible applications in kinase inhibitor design or as a building block for peptidomimetic drugs. It is supplied by chemical vendors for research use only and is not intended for human or veterinary therapeutic use.
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| Molecular Formula |
C20H30N4O4
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|---|---|
| Molecular Weight |
390.48
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| Exact Mass |
390.227
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| CAS # |
402958-95-6
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| PubChem CID |
56605053
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| Appearance |
White to off-white solid powder
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| LogP |
2.641
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
6
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| Rotatable Bond Count |
8
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| Heavy Atom Count |
28
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| Complexity |
555
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| Defined Atom Stereocenter Count |
2
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| SMILES |
O=C([C@]([H])(C1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C1([H])[H])N([H])C(C1C([H])=NC([H])=C([H])N=1)=O)N([H])[C@]([H])(C(=O)OC([H])([H])[H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])[H]
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| InChi Key |
IHXGWJWOFHBXJK-JKSUJKDBSA-N
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| InChi Code |
InChI=1S/C20H30N4O4/c1-20(2,3)16(19(27)28-4)24-18(26)15(13-8-6-5-7-9-13)23-17(25)14-12-21-10-11-22-14/h10-13,15-16H,5-9H2,1-4H3,(H,23,25)(H,24,26)/t15-,16+/m0/s1
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| Chemical Name |
methyl (2S)-2-[[(2S)-2-cyclohexyl-2-(pyrazine-2-carbonylamino)acetyl]amino]-3,3-dimethylbutanoate
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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: 33.33 mg/mL (85.36 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (6.40 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 | 2.5610 mL | 12.8048 mL | 25.6095 mL | |
| 5 mM | 0.5122 mL | 2.5610 mL | 5.1219 mL | |
| 10 mM | 0.2561 mL | 1.2805 mL | 2.5610 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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