| Size | Price | Stock | Qty |
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| 5mg |
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| 10mg |
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| 50mg |
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| 100mg |
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| Other Sizes |
| Targets |
IC50: 3.9 μM (Transketolase)[1]; 114.1 μM (Mycobacterium tuberculosis DXS)[2]
Transketolase-IN-4 targets human transketolase, a key enzyme in the non-oxidative pentose phosphate pathway that connects carbohydrate metabolism to nucleic acid and lipid synthesis. The compound also targets Mycobacterium tuberculosis DXS (1-deoxy-D-xylulose 5-phosphate synthase), an enzyme in the methylerythritol phosphate (MEP) pathway for isoprenoid biosynthesis. Inhibition of these enzymes disrupts metabolic pathways essential for cell proliferation and bacterial survival. |
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| ln Vitro |
Transketolase-IN-4 demonstrates potent in vitro inhibition of transketolase with an IC50 of 3.9 μM. It inhibits Mycobacterium tuberculosis DXS with an IC50 of 114.1 μM. The compound inhibits tumor cell proliferation in SW620 (colon cancer), LS174T (colon cancer), and MIA PaCa-2 (pancreatic cancer) cell lines. These activities make it a valuable tool for studying cancer metabolism and tuberculosis.
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| ln Vivo |
In vivo activity of Transketolase-IN-4 has not been extensively documented. Its potent inhibition of transketolase and Mycobacterium tuberculosis DXS suggests potential for in vivo efficacy in cancer and tuberculosis models. Further in vivo studies are needed to evaluate its pharmacokinetic properties, antitumor activity, and antibacterial efficacy in appropriate animal models.
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| Enzyme Assay |
In vitro enzyme assays for Transketolase-IN-4 involve measuring its inhibition of transketolase activity using spectrophotometric or fluorometric methods that detect the formation of products from substrate conversion. DXS inhibition is assessed by measuring the enzymatic conversion of 1-deoxy-D-xylulose 5-phosphate in the presence of the compound. IC50 values are determined from dose-response curves generated in these enzymatic assays.
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| Cell Assay |
In vitro cellular assays for Transketolase-IN-4 involve treating SW620, LS174T, or MIA PaCa-2 cancer cell lines with varying concentrations of the compound. Cell proliferation is assessed using MTT, CCK-8, or other viability assays. IC50 values are determined from dose-response curves. Antibacterial activity can be assessed using Mycobacterium tuberculosis growth inhibition assays.
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| Animal Protocol |
In vivo animal experiments for Transketolase-IN-4 are not extensively documented. If used in animal models of cancer, typical protocols would involve administering the compound to tumor-bearing mice and evaluating efficacy by measuring tumor growth inhibition. For tuberculosis studies, the compound would be administered to M. tuberculosis-infected mouse models, with bacterial load in tissues serving as the primary efficacy endpoint.
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| ADME/Pharmacokinetics |
Pharmacokinetic data for Transketolase-IN-4 are limited. The compound is soluble in DMSO at 112.5 mg/mL (335.03 mM). Powder should be stored at -20°C for up to 3 years, and solutions at -80°C for up to 1 year. Its absorption, distribution, metabolism, and excretion properties have not been fully characterized. Further pharmacokinetic studies are needed.
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| Toxicity/Toxicokinetics |
Toxicological data for Transketolase-IN-4 are limited. As a research compound, comprehensive toxicological studies have not been reported. The compound is intended for research use only and is not for human therapeutic application. Standard laboratory safety precautions should be followed when handling this compound.
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| References |
[1]. Du MX, et al. Identification of novel small-molecule inhibitors for human transketolase by high-throughput screening with fluorescent intensity (FLINT) assay. J Biomol Screen. 2004 Aug;9(5):427-33.
[2]. Mao J, et al. Structure-activity relationships of compounds targeting mycobacterium tuberculosis 1-deoxy-D-xylulose 5-phosphate synthase. Bioorg Med Chem Lett. 2008 Oct 1;18(19):5320-3. |
| Additional Infomation |
Transketolase-IN-4 (CAS#: 419547-73-2) has the molecular formula C19H14ClN3O and a molecular weight of 335.79. Its chemical name is 5-benzyl-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-7(4H)-one. The compound is a potent transketolase inhibitor (IC50 = 3.9 μM) and also inhibits Mycobacterium tuberculosis DXS (IC50 = 114.1 μM). It is used in cancer and antibacterial research.
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| Molecular Formula |
C19H14CLN3O
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|---|---|
| Molecular Weight |
335.79
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| Exact Mass |
335.083
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| CAS # |
419547-73-2
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| PubChem CID |
1281059
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| Appearance |
White to off-white solid powder
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| LogP |
3.933
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
3
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| Rotatable Bond Count |
3
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| Heavy Atom Count |
24
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| Complexity |
596
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| Defined Atom Stereocenter Count |
0
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| SMILES |
C12=C(C3=CC=C(Cl)C=C3)C=NN1C(=O)C=C(CC1=CC=CC=C1)N2
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| InChi Key |
FIFAUXGBTKHTIJ-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C19H14ClN3O/c20-15-8-6-14(7-9-15)17-12-21-23-18(24)11-16(22-19(17)23)10-13-4-2-1-3-5-13/h1-9,11-12,21H,10H2
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| Chemical Name |
5-benzyl-3-(4-chlorophenyl)-1H-pyrazolo[1,5-a]pyrimidin-7-one
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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) |
DMSO : 125 mg/mL (372.26 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 | 2.9781 mL | 14.8903 mL | 29.7805 mL | |
| 5 mM | 0.5956 mL | 2.9781 mL | 5.9561 mL | |
| 10 mM | 0.2978 mL | 1.4890 mL | 2.9781 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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