Physicochemical Properties
| Molecular Formula | C20H20N2O4 |
| Molecular Weight | 352.39 |
| Exact Mass | 352.142 |
| CAS # | 774589-47-8 |
| PubChem CID | 1245700 |
| Appearance | Off-white to light yellow solid powder |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 596.0±50.0 °C at 760 mmHg |
| Flash Point | 314.2±30.1 °C |
| Vapour Pressure | 0.0±1.7 mmHg at 25°C |
| Index of Refraction | 1.621 |
| LogP | 0.82 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Heavy Atom Count | 26 |
| Complexity | 524 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | O=C(C1=CC=C2C(=C1)OCO2)N1CCN(C2C=CC(C(C)=O)=CC=2)CC1 |
| InChi Key | DMJGPASMZSNEAZ-UHFFFAOYSA-N |
| 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 |
| Chemical Name | 1-[4-[4-(1,3-benzodioxole-5-carbonyl)piperazin-1-yl]phenyl]ethanone |
| Synonyms | ML 406; ML-406; ML406 |
| 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 |
| Shipping Condition | Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs) |
Biological Activity
| 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]. |
| 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–. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~283.78 mM) |
| 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. 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. 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 | 2.8378 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 |