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| Targets |
Hexokinase 2 inhibitor 1 targets hexokinase 2 (HK2), an enzyme critical for the first step of glucose metabolism——the phosphorylation of glucose to glucose-6-phosphate. Overexpression of HK2 is commonly observed in cancer cells, contributing to their rapid growth by increasing glycolysis (the Warburg effect). By inhibiting HK2, this compound can disrupt the metabolic pathways that sustain tumor growth.
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| ln Vitro |
In vitro, Hexokinase 2 inhibitor 1 demonstrates anti-tumor activity by inhibiting HK2 enzymatic activity. The inhibition of HK2 disrupts glycolysis in cancer cells, leading to reduced ATP production and impaired cell proliferation. The compound's effects are assessed in cancer cell lines by measuring cell viability, proliferation, and metabolic readouts such as glucose uptake and lactate production. Detailed IC50 values and cytotoxicity data are available in the primary literature.
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| ln Vivo |
In vivo, Hexokinase 2 inhibitor 1 has demonstrated anti-tumor activity in preclinical cancer models. By inhibiting HK2 and disrupting tumor cell metabolism, the compound suppresses tumor growth. The compound's efficacy is being evaluated in various cancer models, including solid tumors and leukemia. Detailed in vivo efficacy data, including tumor growth inhibition and survival benefits, are described in the primary literature.
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| Enzyme Assay |
Non-cellular enzyme assays for Hexokinase 2 inhibitor 1 involve measuring HK2 enzymatic activity using purified enzyme. The assay is performed in the presence of glucose, ATP, and varying concentrations of the test compound. HK2 activity is measured by monitoring the production of glucose-6-phosphate using coupled enzymatic assays or by radiometric methods. The IC50 value is determined from dose-response curves. These assays confirm the compound's mechanism of action as an HK2 inhibitor.
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| Cell Assay |
In vitro cellular experiments with Hexokinase 2 inhibitor 1 are conducted in cancer cell lines with high HK2 expression. Cells are treated with the compound at various concentrations, and cell viability is assessed using assays such as MTT, CellTiter-Glo, or clonogenic assays. Metabolic effects are evaluated by measuring glucose uptake, lactate production, and ATP levels. Apoptosis induction and cell cycle analysis are performed by flow cytometry. The compound's anti-tumor activity is quantified by calculating IC50 values.
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| Animal Protocol |
In vivo animal studies for Hexokinase 2 inhibitor 1 are performed in murine xenograft models using cancer cell lines sensitive to HK2 inhibition. Tumor-bearing mice are treated with the compound via appropriate routes of administration. Tumor growth is monitored over time, and endpoints include tumor volume measurements, survival analysis, and pharmacodynamic assessments of HK2 inhibition and metabolic changes in tumor tissues. Efficacy is compared to vehicle controls.
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| ADME/Pharmacokinetics |
Hexokinase 2 inhibitor 1 has a molecular formula of C14H11N3O6 and a molecular weight of 317.25. The CAS number is 2454676-05-0. Synonyms include 4-nitro-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide. Purity is typically ≥95%. The compound is stored according to the manufacturer's recommendations. It is soluble in DMSO and other organic solvents suitable for in vitro and in vivo studies.
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| Toxicity/Toxicokinetics |
Toxicity data for Hexokinase 2 inhibitor 1 are generated during preclinical development. As an HK2 inhibitor targeting cancer metabolism, potential toxicities may include effects on normal tissues that rely on glycolysis for energy production, such as immune cells and certain tissues. Comprehensive toxicology studies would assess safety margins and identify target organ toxicities. Researchers should consult the safety data sheet and handle the compound with appropriate laboratory safety precautions.
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| References | |
| Additional Infomation |
Hexokinase 2 inhibitor 1 is also known as Compound 2a and Benitrobenrazide. A key reference is Juszczak K, et al. "Hexokinase 2 Inhibition and Biological Effects of BNBZ and Its Derivatives: The Influence of the Number and Arrangement of Hydroxyl Groups." Int J Mol Sci. 2022. The compound is for research use only and not for human therapeutic applications.
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| Molecular Formula |
C14H11N3O6
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| Molecular Weight |
317.25
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| Exact Mass |
317.064
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| CAS # |
2454676-05-0
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| PubChem CID |
169494547
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| Appearance |
Yellow to orange solid powder
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| LogP |
1.6
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| Hydrogen Bond Donor Count |
4
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| Hydrogen Bond Acceptor Count |
7
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| Rotatable Bond Count |
3
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| Heavy Atom Count |
23
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| Complexity |
458
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C1=CC(=CC=C1C(=O)N/N=C/C2=C(C(=C(C=C2)O)O)O)[N+](=O)[O-]
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| InChi Key |
OQNGYRBQYWPKIC-VIZOYTHASA-N
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| InChi Code |
InChI=1S/C14H11N3O6/c18-11-6-3-9(12(19)13(11)20)7-15-16-14(21)8-1-4-10(5-2-8)17(22)23/h1-7,18-20H,(H,16,21)/b15-7+
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| Chemical Name |
4-nitro-N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]benzamide
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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 :~125 mg/mL (~394.01 mM; with sonication)
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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 | 3.1521 mL | 15.7604 mL | 31.5209 mL | |
| 5 mM | 0.6304 mL | 3.1521 mL | 6.3042 mL | |
| 10 mM | 0.3152 mL | 1.5760 mL | 3.1521 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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