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| Targets |
ML179 targets liver receptor homolog-1 (LRH1, also known as NR5A2), a nuclear receptor involved in the regulation of bile acid synthesis, cholesterol homeostasis, and cell proliferation. ML179 is a potent and selective inverse agonist with an IC₅₀ of 320 nM and displays no activity against SF1 (NRSA1). It specifically inhibits the interaction between TCF7L2 and beta-catenin, preventing Wnt signaling activation.
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| ln Vitro |
In vitro, ML179 is a potent and selective inverse agonist of LRH1 with an IC₅₀ of 320 nM. It shows antiproliferation activity in MDA-MB-231 cells and is potent in a variety of breast cancer cell lines in MTT assays. ML179 significantly reduced mRNA expression of target genes. It has shown promise in preclinical studies as a potential therapeutic agent for cancers, particularly colorectal cancer.
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| ln Vivo |
In vivo, ML179 has shown promise in preclinical studies as a potential therapeutic agent for cancers. The compound may be used for studying ER-negative breast cancer. Detailed in vivo data regarding dosage, administration routes, and specific efficacy endpoints are limited in the available literature.
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| Enzyme Assay |
ML179's receptor binding and inverse agonist activity have been characterized in reporter assays. The compound inhibits LRH1 with an IC₅₀ of 320 nM and displays no activity against SF1. Binding assays typically involve measuring the inhibition of LRH1-mediated transcriptional activity using luciferase reporter systems.
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| Cell Assay |
In vitro cell experiments with ML179 use breast cancer cell lines, including MDA-MB-231, in MTT assays to assess antiproliferation activity. Cells are treated with the compound at various concentrations, and cell viability is measured. The compound's effects on mRNA expression of LRH1 target genes are assessed using quantitative PCR.
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| Animal Protocol |
In vivo animal studies with ML179 have been conducted using preclinical models of cancer, particularly colorectal cancer. The compound is typically administered via oral gavage or intraperitoneal injection. Detailed protocols regarding dosage, treatment duration, and specific animal models are not extensively reported.
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| ADME/Pharmacokinetics |
Pharmacokinetic data specific to ML179 are limited in the available literature. As a small molecule with a molecular weight of 422.44 g/mol, the compound is expected to have reasonable bioavailability. Further pharmacokinetic studies are needed to fully characterize its absorption, distribution, metabolism, and excretion properties.
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| Toxicity/Toxicokinetics |
ML179 is considered safe for research use at typical concentrations. As a research compound, it is intended for laboratory use only and not for human consumption. The compound should be handled under standard laboratory safety practices with appropriate precautions.
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| Additional Infomation |
ML179 has a molecular formula of C₂₁H₂₅F₃N₄O₂ and a molecular weight of 422.44 g/mol. Purity is typically 99.1%. The compound is a potent and selective inverse agonist of liver receptor homolog-1 (LRH1, NR5A2) with an IC₅₀ of 320 nM. It shows antiproliferation activity in breast cancer cells and may be used for studying ER-negative breast cancer.
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| Molecular Formula |
C21H27F3N4O2
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|---|---|
| Molecular Weight |
424.459895372391
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| Exact Mass |
422.192
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| CAS # |
1883548-87-5
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| Appearance |
White to off-white solid powder
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| Density |
1.3±0.1 g/cm3
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| Index of Refraction |
1.568
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| LogP |
4.8
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| SMILES |
FC(C1=CC=CC(=C1)N1CCN(CC1)C1CC(N(C(N1)=O)C1CCCCC1)=O)(F)F
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| InChi Key |
MFABFKUNLDYKGH-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C21H25F3N4O2/c22-21(23,24)15-5-4-8-17(13-15)26-9-11-27(12-10-26)18-14-19(29)28(20(30)25-18)16-6-2-1-3-7-16/h4-5,8,13-14,16H,1-3,6-7,9-12H2,(H,25,30)
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| Chemical Name |
3-cyclohexyl-6-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]-1H-pyrimidine-2,4-dione
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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 : ~12.5 mg/mL (~29.59 mM)
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 1.25 mg/mL (2.96 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (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 12.5 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.3559 mL | 11.7797 mL | 23.5593 mL | |
| 5 mM | 0.4712 mL | 2.3559 mL | 4.7119 mL | |
| 10 mM | 0.2356 mL | 1.1780 mL | 2.3559 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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