Physicochemical Properties
| Molecular Formula | C24H24N4O |
| Molecular Weight | 384.473565101624 |
| Exact Mass | 384.195 |
| CAS # | 2097262-60-5 |
| PubChem CID | 72947731 |
| Appearance | Off-white to yellow solid powder |
| LogP | 4.1 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Heavy Atom Count | 29 |
| Complexity | 643 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | C(#N)C1=CC=C(C2CN(C(=O)C3=CC(C4NN=C(C)C=4C)=C(C)C=C3C)C2)C=C1 |
| InChi Key | ICDQFUFDAFKCAX-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C24H24N4O/c1-14-9-15(2)22(10-21(14)23-16(3)17(4)26-27-23)24(29)28-12-20(13-28)19-7-5-18(11-25)6-8-19/h5-10,20H,12-13H2,1-4H3,(H,26,27) |
| Chemical Name | 4-[1-[5-(4,5-dimethyl-1H-pyrazol-3-yl)-2,4-dimethylbenzoyl]azetidin-3-yl]benzonitrile |
| 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 | Lipopolysaccharide (LPS), an agonist of the Toll 4 receptor, or lipoteichoic acid (LTA), an agonist of the Toll 2 receptor, were used to stimulate human PBMC and monocytes in cell culture. IL-1 beta was secreted in response to stimulation with LPS or LTA plus DMSO, the FASN-IN-3 (compound 242A) solvent. PBMC, a mixed population of mononuclear cells including lymphocytes and monocytes, treated with FASN inhibitor 1 shows a reduction in IL-1β levels stimulated by LPS or LTA. Treatment with FASN-IN-3 decreased IL-1β levels in monocytes stimulated by LTA and only marginally after LPS stimulation [1]. |
| References |
[1]. HETEROCYCLIC MODULATORS OF LIPID SYNTHESIS. US20170119786A1. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~260.10 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (6.50 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 (6.50 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (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 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 (6.50 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 | 2.6010 mL | 13.0049 mL | 26.0098 mL | |
| 5 mM | 0.5202 mL | 2.6010 mL | 5.2020 mL | |
| 10 mM | 0.2601 mL | 1.3005 mL | 2.6010 mL |