| Size | Price | |
|---|---|---|
| Other Sizes |
| Targets |
IKBKE[3]
Malachite green hemioxalate is a potent and selective inhibitor of IKBKE (inhibitor of nuclear factor kappa-B kinase subunit epsilon). This kinase is a critical regulator of innate immune signaling and cellular transformation. By inhibiting IKBKE, the compound blocks the phosphorylation and subsequent degradation of IκBα, thereby preventing the nuclear translocation and activation of the transcription factor NF-κB. It also inhibits the phosphorylation of p65 and IRF3, key downstream effectors in inflammatory and antiviral responses. |
|---|---|
| ln Vitro |
In vitro, Malachite green hemioxalate exhibits significant antitumor activity across various cancer cell models. Its mechanism of action is primarily attributed to the potent and selective inhibition of IKBKE, which leads to the suppression of downstream pro-survival and pro-inflammatory signaling pathways, including NF-κB and IRF3. By disrupting IKBKE-mediated signaling, the compound induces cell cycle arrest and apoptosis in cancer cells that are dependent on this kinase for survival and proliferation.
|
| ln Vivo |
In vivo studies have confirmed the antitumor efficacy of Malachite green hemioxalate, demonstrating its ability to suppress tumor growth in animal models. The compound's activity is linked to its role as a selective IKBKE inhibitor, and its in vivo antitumor effects are likely mediated through the modulation of NF-κB and other downstream pathways within the tumor microenvironment. While detailed pharmacokinetic and toxicological profiles are not extensively documented, its observed in vivo activity supports its potential as a lead compound for further development.
|
| Enzyme Assay |
For non-cellular enzyme/receptor binding studies, Malachite green hemioxalate's classic application is in colorimetric phosphate detection assays. In these assays, the compound is used as a reagent to form a colored complex with free phosphate or pyrophosphate released during enzymatic reactions, which is then quantified by measuring absorbance at 660 nm. For IKBKE inhibition studies, biochemical assays such as kinase activity tests are performed. Purified IKBKE enzyme is incubated with ATP and a substrate in the presence of varying concentrations of the compound, and its activity is measured to determine the IC50.
|
| Cell Assay |
For in vitro cellular experiments, cancer cell lines are cultured in appropriate media and treated with Malachite green hemioxalate at various concentrations. Following treatment, the cells are assessed for viability using standard assays such as MTT or CellTiter-Glo to determine the compound's antiproliferative effects. The mechanism of action is probed by Western blot analysis to measure the phosphorylation status of IKBKE's downstream targets, including IκBα, p65, and IRF3, confirming the inhibition of the signaling pathway. Apoptosis is assessed via caspase-3/7 activity or Annexin V staining.
|
| Animal Protocol |
For in vivo animal studies, xenograft mouse models bearing human tumor cells are typically employed. Malachite green hemioxalate is administered via an appropriate route, such as intraperitoneal injection, at varying doses. Tumor volume is measured regularly using calipers, and body weight is monitored to assess toxicity. At the end of the study, tumors are harvested for further analysis, including immunohistochemistry to evaluate the modulation of IKBKE downstream targets like NF-κB and to confirm the compound's in vivo mechanism of action.
|
| ADME/Pharmacokinetics |
Pharmacokinetic properties of Malachite green hemioxalate are not extensively detailed in the provided literature. However, as a small molecule with a molecular weight of 463.50, it is expected to have reasonable bioavailability when administered parenterally. Its triphenylmethane structure suggests it may have a significant volume of distribution and could be subject to hepatic metabolism. Further comprehensive pharmacokinetic studies, including absorption, distribution, metabolism, and excretion (ADME) profiling, would be required to fully characterize its behavior in vivo. It is typically stored as a solid at room temperature.
|
| Toxicity/Toxicokinetics |
Toxicological data for Malachite green hemioxalate is limited in the provided sources. As a triphenylmethane dye, its safety profile is a consideration. While it exhibits antitumor activity, standard safety precautions for handling chemical reagents should be followed. The compound is classified as a potential controlled substance in some regions, indicating regulatory concern. Comprehensive toxicological studies, including acute and chronic toxicity, genotoxicity, and carcinogenicity assessments, are necessary to fully evaluate its safety for potential therapeutic use.
|
| References |
|
| Additional Infomation |
Malachite green hemioxalate (MCCK1) is a versatile research compound with a dual function as a colorimetric reagent and a selective IKBKE inhibitor. It is a triphenylmethane dye that detects phosphate release in enzymatic reactions, measured at 660 nm. Its potent and selective IKBKE inhibition leads to the suppression of downstream targets like IκBα, p65, and IRF3, thereby exhibiting antitumor activity in both in vitro and in vivo models. It is a controlled substance and is intended for research use only, not for human therapeutic applications.
|
| Molecular Formula |
C23H25N2.1/2C2H2O4.C2HO4
|
|---|---|
| Molecular Weight |
463.50
|
| Exact Mass |
454.165
|
| CAS # |
2437-29-8
|
| Related CAS # |
10309-95-2 (Parent)
|
| PubChem CID |
2724411
|
| Appearance |
Green to dark green solid powder
|
| Melting Point |
164°C (dec.)
|
| LogP |
3.584
|
| Hydrogen Bond Donor Count |
4
|
| Hydrogen Bond Acceptor Count |
14
|
| Rotatable Bond Count |
7
|
| Heavy Atom Count |
68
|
| Complexity |
666
|
| Defined Atom Stereocenter Count |
0
|
| InChi Key |
CNYGFPPAGUCRIC-UHFFFAOYSA-L
|
| InChi Code |
InChI=1S/2C23H25N2.3C2H2O4/c2*1-24(2)21-14-10-19(11-15-21)23(18-8-6-5-7-9-18)20-12-16-22(17-13-20)25(3)4;3*3-1(4)2(5)6/h2*5-17H,1-4H3;3*(H,3,4)(H,5,6)/q2*+1;;;/p-2
|
| Chemical Name |
[4-[[4-(dimethylamino)phenyl]-phenylmethylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium;2-hydroxy-2-oxoacetate;oxalic acid
|
| HS Tariff Code |
2934.99.9001
|
| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month Note: (1). This product requires protection from light (avoid light exposure) during transportation and storage. (2). Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture. |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
|
| Solubility (In Vitro) |
DMSO : ≥ 10 mg/mL (21.57 mM)
|
|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (5.39 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (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 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (5.39 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (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 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.1575 mL | 10.7875 mL | 21.5750 mL | |
| 5 mM | 0.4315 mL | 2.1575 mL | 4.3150 mL | |
| 10 mM | 0.2157 mL | 1.0787 mL | 2.1575 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.
Products are for research use only; We do not sell to patients
Copyright 2020 InvivoChem LLC | All Rights Reserved
