Physicochemical Properties
| Molecular Formula | C12H17NOS |
| Exact Mass | 223.103 |
| CAS # | 547698-18-0 |
| PubChem CID | 845077 |
| Appearance | White to off-white solid powder |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 422.4±24.0 °C at 760 mmHg |
| Flash Point | 209.3±22.9 °C |
| Vapour Pressure | 0.0±1.0 mmHg at 25°C |
| Index of Refraction | 1.557 |
| LogP | 2.48 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Heavy Atom Count | 15 |
| Complexity | 214 |
| Defined Atom Stereocenter Count | 0 |
| InChi Key | QTYJPNRSYXQPSF-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C12H17NOS/c14-12(10-5-2-1-3-6-10)13-9-11-7-4-8-15-11/h4,7-8,10H,1-3,5-6,9H2,(H,13,14) |
| Chemical Name | N-(thiophen-2-ylmethyl)cyclohexanecarboxamide |
| 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 | FADD-deficient human Jurkat T cell location is inhibited by TNF-α-IN-8 (Compound 69) (0.030-100 μM; 24 h) in response to TNF-α [1]. |
| Cell Assay |
Cell Viability Assay[1] Cell Types: Fadd-/- Jurkat and L929 cells, treated with 10 ng/mL human TNF-α Tested Concentrations: 0.030-100 μM Incubation Duration: 24 hrs (hours) Experimental Results: demonstrated on Fadd-/- Jurkat cells Necroptosis inhibitory activity, ED50 is 7.724 μM, and inactive L929 cells within 10 days. |
| References |
[1]. Small molecule inhibitors of necroptosis. Patent US20120122889A1. [2]. Compound. Patent US20100120789A1. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~447.77 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (11.19 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 (11.19 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 (11.19 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.) |