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| Targets |
EMT inhibitor-2 targets the epithelial-to-mesenchymal transition (EMT) process, a cellular program that enables epithelial cells to acquire mesenchymal properties. EMT is induced by cytokines such as IL-1beta and TGF-beta released from immune cells. By inhibiting EMT, the compound suppresses cancer cell migration, invasion, and metastasis. The compound also inhibits CYP3A4 and CYP2C9, which are drug-metabolizing enzymes.
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| ln Vitro |
In vitro, EMT inhibitor-2 (Compound 1) inhibits EMT induced by IL-1beta and TGF-beta. It reduces cell migration, invasion, and metastatic potential in various cancer models. The compound inhibits CYP3A4 testosterone and CYP2C9 with IC₅0 values of 49.72 and 5.54 microM, respectively. These properties make it a valuable tool for studying EMT mechanisms and cancer metastasis.
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| ln Vivo |
In vivo studies of EMT inhibitor-2 are focused on evaluating its efficacy in animal models of cancer metastasis and fibrosis. By inhibiting EMT, the compound may suppress tumor dissemination and metastatic spread. EMT inhibitor-2 is widely used in cancer biology and fibrosis research to study mechanisms of cellular plasticity, metastasis suppression, and the therapeutic modulation of EMT-driven disease progression. Further in vivo studies are needed to fully characterize its efficacy and safety profile.
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| Enzyme Assay |
For in vitro cellular experiments, EMT inhibitor-2 is tested in cancer cell lines treated with EMT-inducing cytokines such as TGF-beta. Cells are cultured in appropriate media and treated with various concentrations of the compound. EMT markers (such as E-cadherin, N-cadherin, vimentin, and Snail) are assessed by Western blotting or immunofluorescence. Cell migration and invasion are evaluated using wound healing or transwell assays.
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| Cell Assay |
For in vitro enzyme assays, EMT inhibitor-2 can be evaluated using CYP450 enzyme activity assays. The compound is incubated with recombinant CYP3A4 or CYP2C9 enzymes and specific substrates at various concentrations. Enzyme activity is quantified by measuring metabolite formation using LC-MS or fluorescence-based methods. IC₅0 values for CYP inhibition are determined from dose-response curves.
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| Animal Protocol |
For in vivo animal experiments, EMT inhibitor-2 can be administered to tumor-bearing mice via various routes including oral gavage, intravenous injection, or intraperitoneal injection. The compound's efficacy can be evaluated in models of cancer metastasis or fibrosis. Typical dosing regimens may range from 1 to 50 mg/kg. Tumor growth, metastasis formation, and EMT marker expression in tumors are assessed.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of EMT inhibitor-2 are not extensively detailed in the public literature. As a small molecule, it may have reasonable bioavailability and tissue distribution. Detailed parameters such as Cₘₐₓ, Tₘₐₓ, AUC, half-life, and clearance would need to be determined through comprehensive PK studies. The compound's CYP inhibition activity may affect its own metabolism and drug-drug interactions.
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| Toxicity/Toxicokinetics |
Toxicological data for EMT inhibitor-2 are limited, as it is primarily a research tool. As an EMT inhibitor, its toxicity would depend on the importance of EMT for normal physiological processes such as wound healing and tissue repair. Comprehensive toxicology studies including acute and repeated-dose toxicity, genotoxicity, and cardiotoxicity assessments would be needed for further development. Appropriate safety precautions should be taken when handling this compound.
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| References | |
| Additional Infomation |
EMT inhibitor-2 is a research compound used to study EMT mechanisms and cancer metastasis. No clinical trials or regulatory approvals have been reported for this compound as a therapeutic agent. It is available from various chemical suppliers for research purposes only. The compound is widely used in cancer biology and fibrosis research.
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| Molecular Formula |
C24H26N2O8
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|---|---|
| Molecular Weight |
470.471847057343
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| Exact Mass |
470.168
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| CAS # |
2232228-60-1
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| PubChem CID |
138911390
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| Appearance |
Off-white to light yellow solid powder
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| LogP |
2.4
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
9
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| Rotatable Bond Count |
8
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| Heavy Atom Count |
34
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| Complexity |
761
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| Defined Atom Stereocenter Count |
0
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| SMILES |
N1CCN(CCOC2=C(OC)C(O)=C3C(=C2)OC(C2=CC=C(OC)C(OC)=C2)=CC3=O)CC1=O
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| InChi Key |
QOLZDEMWVAPPHO-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C24H26N2O8/c1-30-16-5-4-14(10-18(16)31-2)17-11-15(27)22-19(34-17)12-20(24(32-3)23(22)29)33-9-8-26-7-6-25-21(28)13-26/h4-5,10-12,29H,6-9,13H2,1-3H3,(H,25,28)
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| Chemical Name |
4-[2-[2-(3,4-dimethoxyphenyl)-5-hydroxy-6-methoxy-4-oxochromen-7-yl]oxyethyl]piperazin-2-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 |
| 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 : ~83.33 mg/mL (~177.12 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 | 2.1255 mL | 10.6277 mL | 21.2553 mL | |
| 5 mM | 0.4251 mL | 2.1255 mL | 4.2511 mL | |
| 10 mM | 0.2126 mL | 1.0628 mL | 2.1255 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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