CD40-TRAF6 inhibitor (TRAF-STOP inhibitor 6877002) is a novel and potent inhibitor of CD40-TRAF6 protein protein interaction with the potential for treating atherosclerosis. It inhibits NF-κB activation in RAW cells, prevents the progression of established atherosclerosis in mice, reduces leukocyte recruitment and reduces macrophage activation, and reduces macrophage proliferation in atherosclerotic plaques.
Physicochemical Properties
| Molecular Formula | C17H17NO |
| Molecular Weight | 251.32 |
| Exact Mass | 251.131 |
| Elemental Analysis | C, 81.24; H, 6.82; N, 5.57; O, 6.37 |
| CAS # | 433249-94-6 |
| Related CAS # | 433249-94-6 |
| PubChem CID | 2291556 |
| Appearance | Yellow solid powder |
| Density | 1.1±0.1 g/cm3 |
| Boiling Point | 378.6±42.0 °C at 760 mmHg |
| Flash Point | 133.5±28.0 °C |
| Vapour Pressure | 0.0±0.9 mmHg at 25°C |
| Index of Refraction | 1.619 |
| LogP | 3.83 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Heavy Atom Count | 19 |
| Complexity | 317 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | O=C(/C=C/NC1C=C(C)C=CC=1C)C1C=CC=CC=1 |
| InChi Key | SARYOFMRLSHZFE-ZHACJKMWSA-N |
| InChi Code | InChI=1S/C17H17NO/c1-13-8-9-14(2)16(12-13)18-11-10-17(19)15-6-4-3-5-7-15/h3-12,18H,1-2H3/b11-10+ |
| Chemical Name | (E)-3-(2,5-dimethylanilino)-1-phenylprop-2-en-1-one |
| Synonyms | CD40 TRAF6 inhibitor; CD40-TRAF6 inhibitor; CD40-TRAF6 inhibitor 6877002; TRAF-STOP 6877002; SMI 6877002; SMI6877002; SMI-6877002 |
| 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
| Targets | CD40-TRAF6 interaction; NF-κB |
| References |
[1]. Targeting CD40-Induced TRAF6 Signaling in Macrophages Reduces Atherosclerosis. J Am Coll Cardiol. 2018 Feb 6;71(5):527-542. |
Solubility Data
| Solubility (In Vitro) | DMSO: ~125 mg/mL (~497.4 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (8.28 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 20.8 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: ≥ 2.08 mg/mL (8.28 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 20.8 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 | 3.9790 mL | 19.8950 mL | 39.7899 mL | |
| 5 mM | 0.7958 mL | 3.9790 mL | 7.9580 mL | |
| 10 mM | 0.3979 mL | 1.9895 mL | 3.9790 mL |