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| Targets |
malonyl-NAC targets cellular proteins through malonylation, a post-translational modification that affects protein function and cellular metabolism. Specifically, malonyl-NAC increases GAPDH malonylation in cells, which leads to a decrease in endogenous GAPDH activity. GAPDH (glyceraldehyde-3-phosphate dehydrogenase) is a key glycolytic enzyme, and its malonylation impairs its catalytic function. Additionally, malonyl-NAC inhibits pyruvate kinase activity, another critical enzyme in the glycolytic pathway. The compound effectively targets the metabolic machinery of highly glycolytic cells, particularly renal cancer cell lines with tricarboxylic acid (TCA) cycle mutations. By modulating these key metabolic enzymes, malonyl-NAC restricts cellular metabolism and proliferation, making it a valuable tool for studying the intersection of protein modifications and cancer metabolism.
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| ln Vitro |
In vitro, malonyl-NAC demonstrates significant activity in cell-based systems by modulating protein malonylation and metabolic enzyme function. The compound increases cellular malonylation levels, leading to reduced endogenous GAPDH activity in a concentration-dependent manner. It also inhibits pyruvate kinase activity, further disrupting glycolytic flux. In studies using highly glycolytic renal cancer cell lines with TCA cycle mutations, malonyl-NAC effectively restricts both metabolism and proliferation. The compound's ability to modulate these key metabolic enzymes makes it a useful probe for investigating the role of malonylation in cellular metabolism. However, specific quantitative data such as IC50 values have not been extensively reported, and the compound's primary utility lies in its ability to elevate malonylation levels rather than in exerting potent cytotoxicity.
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| ln Vivo |
In vivo activity data for malonyl-NAC are limited, and no specific animal model studies have been extensively published. The compound is primarily used as a research tool for in vitro investigations of protein malonylation and cellular metabolism. Given its mechanism of action involving metabolic enzyme modulation, potential in vivo applications could include studies in mouse models of renal cancer or metabolic disorders, where the compound might be evaluated for its ability to restrict tumor growth or alter metabolic flux. However, such studies have not been prominently reported in the literature. The compound's solubility characteristics suggest that it may be formulated for in vivo administration using common injection formulations such as DMSO:Tween 80:Saline (10:5:85), but actual in vivo efficacy and tolerability data remain to be established.
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| Enzyme Assay |
No specific in vitro enzyme or receptor binding assay protocols have been standardized for malonyl-NAC, as the compound functions primarily as a metabolic probe rather than a direct enzyme inhibitor. The primary readout for malonyl-NAC activity involves the detection of protein malonylation levels, typically assessed by immunoblotting using anti-malonyl-lysine antibodies following treatment of cells with the compound. A typical protocol would involve treating cultured cells with varying concentrations of malonyl-NAC (e.g., 0-500 μM) for 4-24 hours, followed by cell lysis, protein extraction, SDS-PAGE separation, and Western blot analysis with malonyl-lysine-specific antibodies. GAPDH activity can be measured using enzymatic activity assays based on NADH consumption, and pyruvate kinase activity can be assessed using coupled enzyme assays. These approaches allow researchers to correlate malonylation levels with changes in metabolic enzyme function.
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| Cell Assay |
In vitro cell-based assays for malonyl-NAC typically involve treating cultured cancer cell lines, particularly those with high glycolytic dependence and TCA cycle mutations, to assess the compound's effects on metabolism and proliferation. A standard protocol would involve seeding cells (e.g., renal cancer cell lines) in appropriate culture media, allowing attachment overnight, and then treating with malonyl-NAC at concentrations ranging from 10 to 500 μM for 24-72 hours. Cell proliferation can be assessed using MTT, CCK-8, or direct cell counting methods. Metabolic activity can be evaluated by measuring glucose consumption, lactate production, or oxygen consumption rates using Seahorse metabolic analyzers. Protein malonylation levels can be confirmed by Western blot. Appropriate solvent controls (e.g., DMSO or culture media) should be included, and experiments typically performed in triplicate to ensure reproducibility.
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| Animal Protocol |
In vivo animal experimental protocols for malonyl-NAC have not been well-established in the published literature. However, based on its physicochemical properties and solubility data, potential formulations for animal administration have been suggested. Injection Formulation 1 (DMSO:Tween 80:Saline = 10:5:85) or Formulation 2 (DMSO:PEG300:Tween 80:Saline = 10:40:5:45) could be used for intraperitoneal, intravenous, intramuscular, or subcutaneous administration. A hypothetical study design might involve administering malonyl-NAC to tumor-bearing mice at doses ranging from 10 to 50 mg/kg, administered daily or every other day, with monitoring of tumor growth, body weight, and overall health. Endpoints could include tumor volume measurement, histopathological analysis, and assessment of protein malonylation levels in tumor and normal tissues. However, actual published in vivo data are not available, and such protocols would require validation.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of malonyl-NAC have not been systematically characterized in published studies. The compound has a predicted logP of 0.4, indicating moderate hydrophilicity, and a predicted boiling point of 406.8±30.0 °C. Its solubility in DMSO (e.g., 10 mM) suggests reasonable organic solvent solubility. Based on its molecular structure (a small molecule with a molecular weight of 233.28 and moderate lipophilicity), malonyl-NAC would be expected to have reasonable cell permeability and could potentially be absorbed following oral or parenteral administration. However, no specific PK parameters such as half-life, Cmax, AUC, bioavailability, or volume of distribution have been reported. The compound's stability in biological matrices and its metabolic fate remain uncharacterized. Further pharmacokinetic studies would be required to understand its absorption, distribution, metabolism, and excretion profile.
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| Toxicity/Toxicokinetics |
Toxicological data for malonyl-NAC are not available in the published literature. As a research compound intended for laboratory use only, it has not undergone systematic toxicity testing in animal models. The compound is not intended for human use and should be handled with appropriate laboratory safety precautions. Based on its structural similarity to N-acetylcysteine (NAC), a compound with an established safety profile in humans, malonyl-NAC might be expected to have relatively low acute toxicity. However, this is speculative, and the absence of specific toxicity data means that researchers should exercise caution when handling the compound. Standard safety practices include working in a fume hood, wearing appropriate personal protective equipment, and avoiding inhalation or skin contact. No LD50, genotoxicity, or reproductive toxicity data have been reported.
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| References | |
| Additional Infomation |
malonyl-NAC is a research-grade compound used primarily as a chemical tool for studying protein malonylation and its effects on cellular metabolism. It has not entered clinical trials and is not approved for any therapeutic use. The compound's mechanism of action involves increasing cellular malonylation, which leads to reduced GAPDH activity and inhibition of pyruvate kinase, thereby restricting metabolism and proliferation in highly glycolytic renal cancer cell lines with TCA cycle mutations. This makes malonyl-NAC a valuable tool for investigating the role of malonylation in cancer metabolism and for studying the metabolic vulnerabilities of glycolytic tumors. The compound is supplied exclusively for research purposes and is not intended for diagnostic, therapeutic, or human applications. Its availability is limited to specialized research chemical suppliers.
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| Molecular Formula |
C9H15NO4S
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| Molecular Weight |
233.28
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| Exact Mass |
233.072
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| CAS # |
2361327-06-0
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| PubChem CID |
155905314
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| Appearance |
Colorless to light yellow oil
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| Density |
1.180±0.06 g/cm3(Predicted)
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| Boiling Point |
406.8±30.0 °C(Predicted)
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| LogP |
0.4
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
5
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| Rotatable Bond Count |
8
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| Heavy Atom Count |
15
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| Complexity |
242
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| Defined Atom Stereocenter Count |
0
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| SMILES |
CCOC(=O)CC(=O)SCCNC(=O)C
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| InChi Key |
VCNFQKQSTPOHPP-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C9H15NO4S/c1-3-14-8(12)6-9(13)15-5-4-10-7(2)11/h3-6H2,1-2H3,(H,10,11)
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| Chemical Name |
ethyl 3-(2-acetamidoethylsulfanyl)-3-oxopropanoate
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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 Note: This product requires protection from light (avoid light exposure) during transportation and storage. |
| 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) |
Typically soluble in DMSO (e.g. 10 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 | 4.2867 mL | 21.4335 mL | 42.8669 mL | |
| 5 mM | 0.8573 mL | 4.2867 mL | 8.5734 mL | |
| 10 mM | 0.4287 mL | 2.1433 mL | 4.2867 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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