Physicochemical Properties
| Molecular Formula | C17H16N2O3 |
| Molecular Weight | 296.320544242859 |
| Exact Mass | 296.116 |
| CAS # | 2231747-03-6 |
| PubChem CID | 145925690 |
| Appearance | White to off-white solid powder |
| LogP | 2.2 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Heavy Atom Count | 22 |
| Complexity | 368 |
| Defined Atom Stereocenter Count | 0 |
| InChi Key | RFDVEAHRRMEOHK-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C17H16N2O3/c1-10-16(11(2)22-19-10)13-6-14(8-15(20)7-13)17(21)12-4-3-5-18-9-12/h3-9,17,20-21H,1-2H3 |
| Chemical Name | 3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[hydroxy(pyridin-3-yl)methyl]phenol |
| Synonyms | OXFBD04 OXFBD-04 |
| 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 |
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| ln Vitro | In 48 hours, OXFBD04 (0.01-100 μM) suppresses the development of cancer cell lines[1]. In MCF7 breast cancer cells, OXFBD04 (10 µM) causes MYC suppression for 10, 24, or 48 hours[1]. | |
| ln Vivo | OXFBD04 has strong metabolic stability (t1/2=388 min) and optimal physicochemical qualities (LE=0.43; LLE=5.74; SFI= 5.96). CLint for OXFBD04 is 3.57 µL/min/mg[1]. | |
| Cell Assay |
Cell Viability Assay[1] Cell Types: A498 (renal), HT-29 (colon), and MCF7 (breast) cancer cell lines Tested Concentrations: 0.01, 0.1, 1, 10, 100 μM Incubation Duration: 48 hrs (hours) Experimental Results: Inhibited cancer cell lines growth. |
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| References |
[1]. BET bromodomain ligands: Probing the WPF shelf to improve BRD4 bromodomain affinity and metabolic stability. Bioorg Med Chem. 2018 Jul 15;26(11):2937-2957. |
Solubility Data
| Solubility (In Vitro) | DMSO : ≥ 250 mg/mL (~843.68 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (7.02 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 (7.02 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 (7.02 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 | 3.3747 mL | 16.8737 mL | 33.7473 mL | |
| 5 mM | 0.6749 mL | 3.3747 mL | 6.7495 mL | |
| 10 mM | 0.3375 mL | 1.6874 mL | 3.3747 mL |