Physicochemical Properties
| Molecular Formula | C27H39N3O9S3 |
| Molecular Weight | 645.808264017105 |
| Exact Mass | 645.184 |
| CAS # | 1383718-29-3 |
| Related CAS # | 1120332-90-2;1526790-45-3 (HCl);1383718-29-3 (mesylate);1526790-48-6 (HBr); 1526790-50-0 (sulfate); |
| PubChem CID | 71514788 |
| Appearance | Light brown to brown solid powder |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 11 |
| Rotatable Bond Count | 6 |
| Heavy Atom Count | 42 |
| Complexity | 778 |
| Defined Atom Stereocenter Count | 0 |
| InChi Key | ZWWWDIWEZYRVMB-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C25H31N3O3S.2CH4O3S/c29-32(30)12-8-28(9-13-32)18-20-14-22-16-23(21-4-2-1-3-5-21)27-25(22)24(15-20)26-17-19-6-10-31-11-7-19;2*1-5(2,3)4/h1-5,14-16,19,26-27H,6-13,17-18H2;2*1H3,(H,2,3,4) |
| Chemical Name | 5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]-N-(oxan-4-ylmethyl)-2-phenyl-1H-indol-7-amine;methanesulfonic acid |
| 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 Note: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture. |
| 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 | Breast cancer cell migration is inhibited by necroX-5 (10 or 40 μM), which is mediated by AKT inhibition and linked to decreased mitoROS. By inhibiting Ca2+ inflow, NecroX-5 (10 μM) lowers the intracellular calcium concentration of 4T1 cells, which in turn results in decreased levels of mitochondrial ROS, cell migration inhibition, and AKT downregulation [1]. In LPS-stimulated H9C2 cells, a 24-hour treatment with NecroX-5 (10 µM) can effectively suppress the elevated production of TNFα, TGFβ1, pSmad2, and Dcn [2]. |
| ln Vivo | In tumor-bearing TUBO-P2J mice, NecroX-5 (2.5 mg/kg, every other day) suppresses the spread of breast cancer cells [1]. |
| References |
[1]. NecroX-5 prevents breast cancer metastasis by AKT inhibition via reducing intracellular calcium levels. Int J Oncol. 2017 Jan;50(1):185-192. [2]. NecroX-5 exerts anti-inflammatory and anti-fibrotic effects via modulation of the TNFα/Dcn/TGFβ1/Smad2 pathway in hypoxia/reoxygenation-treated rat hearts. Korean J Physiol Pharmacol. 2016 May;20(3):305-14. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~170 mg/mL (~263.24 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.83 mg/mL (4.38 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 28.3 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: ≥ 2.83 mg/mL (4.38 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 28.3 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.5484 mL | 7.7422 mL | 15.4844 mL | |
| 5 mM | 0.3097 mL | 1.5484 mL | 3.0969 mL | |
| 10 mM | 0.1548 mL | 0.7742 mL | 1.5484 mL |