Physicochemical Properties
| Molecular Formula | C16H15CLN4O2 |
| Molecular Weight | 330.76890206337 |
| Exact Mass | 330.088 |
| CAS # | 912790-59-1 |
| PubChem CID | 17252727 |
| Appearance | White to light brown solid powder |
| LogP | 2.3 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Heavy Atom Count | 23 |
| Complexity | 390 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | O=C(C1C=C(C2C=CC(Cl)=CC=2)ON=1)NCCCN1C=CN=C1 |
| InChi Key | KMPHWAGSDPATHS-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C16H15ClN4O2/c17-13-4-2-12(3-5-13)15-10-14(20-23-15)16(22)19-6-1-8-21-9-7-18-11-21/h2-5,7,9-11H,1,6,8H2,(H,19,22) |
| Chemical Name | 5-(4-chlorophenyl)-N-(3-imidazol-1-ylpropyl)-1,2-oxazole-3-carboxamide |
| 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: This product requires protection from light (avoid light exposure) during transportation and storage. |
| 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 | Compared to simulated LiCl (20 mM), Wnt/β-catenin agonist 3 (Compound 98; 24 hours; HEK293 and SW480 cells) exhibits 54% cell viability at 120 μM [1]. br/> Wnt/β-catenin agonist 3 is a β-Catenin activator that deposits β-catenin in HEK293 cells (30 and 60 μM; 24 hours)[1]. ST2 is induced by Wnt/β-catenin agonist 3 (11 μM; 4 d). |
| Cell Assay |
Western Blot Analysis[1] Cell Types: HEK293 Cell Tested Concentrations: 30 and 60 μM Incubation Duration: 24 hrs (hours) Experimental Results: β-Catenin was deposited intracellularly in a dose-dependent pattern. . |
| References |
[1]. Isoxazole derivatives and use thereof. WO2007078113A1. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~125 mg/mL (~377.91 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (6.29 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 (6.29 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 20.8 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: ≥ 2.08 mg/mL (6.29 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 | 3.0232 mL | 15.1162 mL | 30.2325 mL | |
| 5 mM | 0.6046 mL | 3.0232 mL | 6.0465 mL | |
| 10 mM | 0.3023 mL | 1.5116 mL | 3.0232 mL |