Physicochemical Properties
| Molecular Formula | C16H16IN3O3S |
| Molecular Weight | 457.286014556885 |
| Exact Mass | 456.995 |
| CAS # | 2230044-57-0 |
| PubChem CID | 133082032 |
| Appearance | Light yellow to green yellow solid powder |
| LogP | 4.3 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Heavy Atom Count | 24 |
| Complexity | 462 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | IC1C(=C(C(=O)O)C2=C(C=1N1C=CC=C1)SC(=N2)N(CC)CC)O |
| InChi Key | SEBJATZOIHUGAU-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C16H16IN3O3S/c1-3-19(4-2)16-18-11-9(15(22)23)13(21)10(17)12(14(11)24-16)20-7-5-6-8-20/h5-8,21H,3-4H2,1-2H3,(H,22,23) |
| Chemical Name | 2-(diethylamino)-5-hydroxy-6-iodo-7-pyrrol-1-yl-1,3-benzothiazole-4-carboxylic acid |
| Synonyms | MB710; MB 710; MB-710 |
| 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 concentrations up to 60 μM, MB710 (0-200 μM; 72 hours) shown comparatively minimal toxicity against all cell lines examined, but at higher concentrations, it first showed signs of decreasing viability [1]. IC50 values of 90, 120, >120, and >120 μM for the cancer cell lines NugC3, NugC4, WI38, and SW1088 were obtained after treatment [1]. MB710 (0-120 μM) in p53-Y220C for 72 hours in HUH-7 cells |
| Cell Assay |
cell viability assay [1] Cell Types: NUGC3 (mutant p53 Y220C), HUH-7 (mutant p53 Y220C), NUGC4 (p53 WT), Exhibits stronger cytotoxic effects in the presence of HUH-6 [1]. Cells (p53 WT) Tested Concentrations: 0-200 μM Incubation Duration: 72 hrs (hours) Experimental Results: Relatively low toxicity was shown for all cell lines tested at concentrations up to 60 μM. NUGC3 was the most sensitive cell line. |
| References |
[1]. Aminobenzothiazole derivatives stabilize the thermolabile p53 cancer mutant Y220C and show anticancer activity in p53-Y220C cell lines. Eur J Med Chem. 2018;152:101-114. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~16.67 mg/mL (~36.45 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 1.25 mg/mL (2.73 mM) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), suspension solution; with sonication. 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 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: 1.25 mg/mL (2.73 mM) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), suspension solution; with ultrasonication. 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 | 2.1868 mL | 10.9340 mL | 21.8680 mL | |
| 5 mM | 0.4374 mL | 2.1868 mL | 4.3736 mL | |
| 10 mM | 0.2187 mL | 1.0934 mL | 2.1868 mL |