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Purity: ≥98%
ML239 was originally identified as a potent and selective inhibitor of breast cancer stem cells with an IC50 of 1.16 μM, but recent studies (2016 Nature 12(2):109-16.) suggested that it most likely acts through activation of fatty acid desaturase 2 (FADS2). ML239 was discovered from high-throughput screen (HTS) with the National Institute of Health–Molecular Libraries Small Molecule Repository (NIH–MLSMR) compound collection which identified a class of acyl hydrazones to be selectively lethal to breast cancer stem cell (CSC) enriched populations. Medicinal chemistry efforts were undertaken to optimize potency and selectivity of this class of compounds. The optimized compound was declared as a probe (ML239) with the NIH Molecular Libraries Program and displayed greater than 20-fold selective inhibition of the breast CSC-like cell line (HMLE_sh_Ecad) over the isogenic control line (HMLE_sh_GFP).
| ln Vitro |
With an IC50 of 1.16 μM and approximately 24-fold selectivity against the control cell line, ML239 (Compound 7j) is a strong and selective inhibitor of breast cancer stem cells[1]. It is highly probable that ML239 suppresses breast cancer stem-like cells by activating fatty acid desaturase 2 (FADS2). NCIH661 cells are cytotoxic to ML239; cytotoxicity is reduced by FADS2 knockdown, and cytotoxicity is further reduced in cancer cell lines (CCLs) by the FADS2 inhibitor SC-26196[2].
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| Additional Infomation |
N'-(2-pyrrolylidenemethyl)-2-(2,4,6-trichlorophenoxy)acetohydrazide is an aromatic ether.
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| Molecular Formula |
C₁₃H₁₀CL₃N₃O₂
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| Molecular Weight |
346.6
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| Exact Mass |
344.983
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| Elemental Analysis |
C, 45.05; H, 2.91; Cl, 30.68; N, 12.12; O, 9.23
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| CAS # |
1378872-36-6
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| Related CAS # |
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| PubChem CID |
135999136
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| Appearance |
Solid powder
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| Density |
1.5±0.1 g/cm3
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| Index of Refraction |
1.634
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| LogP |
3.57
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| Hydrogen Bond Donor Count |
2
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| Hydrogen Bond Acceptor Count |
3
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| Rotatable Bond Count |
5
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| Heavy Atom Count |
21
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| Complexity |
372
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O=C(N/N=C/C1=CC=CN1)COC2=C(Cl)C=C(Cl)C=C2Cl
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| InChi Key |
NVEDPFICKAIHKD-NGYBGAFCSA-N
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| InChi Code |
InChI=1S/C13H10Cl3N3O2/c14-8-4-10(15)13(11(16)5-8)21-7-12(20)19-18-6-9-2-1-3-17-9/h1-6,17H,7H2,(H,19,20)/b18-6+
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| Chemical Name |
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| Synonyms |
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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 |
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| 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) |
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| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (7.21 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 25.0 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 | 2.8852 mL | 14.4259 mL | 28.8517 mL | |
| 5 mM | 0.5770 mL | 2.8852 mL | 5.7703 mL | |
| 10 mM | 0.2885 mL | 1.4426 mL | 2.8852 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.
MoA Analysis Identifies and Illuminates the Basis for a Requirement for FADS2 Activity in ML239 Cytotoxicity.Nat Chem Biol.2016 Feb;12(2):109-16. |
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Large numbers of CCLs are required to identify MoA.(a) Significance of connection between austocystin D AUC andCYP2J2expression (black), and ML239 AUC andFADS2expression (blue) as a function of CCL number in non-HL CCLs.Nat Chem Biol.2016 Feb;12(2):109-16. |
Correlating Gene Expression and CCL Sensitivity Data Illuminates Known Small-Molecule Mechanisms of Action.Nat Chem Biol.2016 Feb;12(2):109-16. |
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