| 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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| 250mg | |||
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| Targets |
ML406 targets M. tuberculosis BioA (DAPA synthase), an enzyme involved in biotin biosynthesis. Biotin is an essential cofactor for various metabolic enzymes in M. tuberculosis, and its biosynthesis is critical for bacterial survival and pathogenesis.
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| ln Vitro |
At an IC50 of 3.2 μM, ML406 suppresses the development of WT Mycobacterium tuberculosis (Mtb) (H37Rv). One possible lead molecule for tuberculosis (TB) medication development is BioA, an enzyme that is involved in the production of biotin in Mtb [1].
In vitro, ML406 potently inhibits M. tuberculosis BioA with an IC50 of 30 nM. This enzymatic inhibition disrupts biotin production, leading to anti-tubercular activity against M. tuberculosis. The compound's selectivity and potency make it a valuable probe for studying biotin biosynthesis in TB. |
| ln Vivo |
In vivo efficacy of ML406 has not been extensively reported. As an inhibitor of biotin biosynthesis, it is expected to show activity in animal models of TB infection. However, specific in vivo data, including efficacy in mouse models of tuberculosis, are not widely available in the public domain.
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| Enzyme Assay |
The in vitro enzyme inhibition assay for ML406 involves measuring the activity of M. tuberculosis BioA (DAPA synthase) in the presence of the compound. The enzyme catalyzes the conversion of 7,8-diaminopelargonic acid (DAPA) from 7-keto-8-aminopelargonic acid (KAPA) using S-adenosylmethionine (SAM). The reaction is monitored by HPLC or a coupled assay, and the IC50 is determined.
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| Cell Assay |
Cellular assays for ML406 involve testing its anti-tubercular activity against M. tuberculosis cultures. The minimum inhibitory concentration (MIC) is determined by culturing M. tuberculosis in the presence of serial dilutions of ML406 and measuring bacterial growth after a defined incubation period. The IC50 against BioA (30 nM) is typically lower than the MIC due to cellular permeability and other factors.
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| Animal Protocol |
In vivo animal studies for ML406 are not well-documented. As a research tool for TB drug discovery, it may be evaluated in mouse models of M. tuberculosis infection. However, specific protocols and results have not been published.
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| ADME/Pharmacokinetics |
Pharmacokinetic properties of ML406 have not been fully characterized. It has a molecular weight of 352.38 g/mol and a molecular formula of C20H20N2O4. Solubility and permeability data are limited.
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| Toxicity/Toxicokinetics |
Toxicity data for ML406 are limited. It is a research-grade compound, and comprehensive toxicological evaluations have not been published. No significant cytotoxicity has been reported.
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| References |
[1]. Casalena D, et al. Discovery of small molecule probe that shows anti-tubercular activity via Mtb bioA (DAPA synthase) enzyme inhibition. 2014 Apr 15 [updated 2015 Jan 16]. In: Probe Reports from the NIH Molecular Libraries Program . Bethesda (MD): National Center for Biotechnology Information (US); 2010–.
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| Additional Infomation |
ML406 is a chemical probe developed for studying biotin biosynthesis in M. tuberculosis and for anti-TB drug discovery. It has not entered clinical trials. Its mechanism of action involves potent inhibition of BioA (DAPA synthase), a validated target for TB therapy.
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| Molecular Formula |
C20H20N2O4
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|---|---|
| Molecular Weight |
352.39
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| Exact Mass |
352.142
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| CAS # |
774589-47-8
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| PubChem CID |
1245700
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| Appearance |
Off-white to light yellow solid powder
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| Density |
1.3±0.1 g/cm3
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| Boiling Point |
596.0±50.0 °C at 760 mmHg
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| Flash Point |
314.2±30.1 °C
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| Vapour Pressure |
0.0±1.7 mmHg at 25°C
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| Index of Refraction |
1.621
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| LogP |
0.82
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| Hydrogen Bond Donor Count |
0
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| Hydrogen Bond Acceptor Count |
5
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| Rotatable Bond Count |
3
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| Heavy Atom Count |
26
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| Complexity |
524
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| Defined Atom Stereocenter Count |
0
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| SMILES |
O=C(C1=CC=C2C(=C1)OCO2)N1CCN(C2C=CC(C(C)=O)=CC=2)CC1
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| InChi Key |
DMJGPASMZSNEAZ-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C20H20N2O4/c1-14(23)15-2-5-17(6-3-15)21-8-10-22(11-9-21)20(24)16-4-7-18-19(12-16)26-13-25-18/h2-7,12H,8-11,13H2,1H3
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| Chemical Name |
1-[4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]phenyl]ethanone
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| Synonyms |
ML 406; ML-406; ML406
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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 : ~100 mg/mL (~283.78 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (7.09 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 (7.09 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. View More
Solubility in Formulation 3: ≥ 2.5 mg/mL (7.09 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 2.8378 mL | 14.1888 mL | 28.3776 mL | |
| 5 mM | 0.5676 mL | 2.8378 mL | 5.6755 mL | |
| 10 mM | 0.2838 mL | 1.4189 mL | 2.8378 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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