Physicochemical Properties
| Molecular Formula | C25H30N4O4 |
| Molecular Weight | 450.530106067657 |
| Exact Mass | 450.226 |
| CAS # | 1422554-34-4 |
| Related CAS # | I-BET282E;2885162-99-0 |
| PubChem CID | 71258968 |
| Appearance | White to off-white solid powder |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 613.9±55.0 °C at 760 mmHg |
| Flash Point | 325.1±31.5 °C |
| Vapour Pressure | 0.0±1.7 mmHg at 25°C |
| Index of Refraction | 1.645 |
| LogP | 2.77 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 6 |
| Heavy Atom Count | 33 |
| Complexity | 650 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | CC1=C(C(=NO1)C)C2=C(C=C3C(=C2)N=CC4=C3N(C(=N4)C5CCOCC5)[C@H](C)COC)OC |
| InChi Key | HYPXHDJBILNWLI-CQSZACIVSA-N |
| InChi Code | InChI=1S/C25H30N4O4/c1-14(13-30-4)29-24-18-11-22(31-5)19(23-15(2)28-33-16(23)3)10-20(18)26-12-21(24)27-25(29)17-6-8-32-9-7-17/h10-12,14,17H,6-9,13H2,1-5H3/t14-/m1/s1 |
| Chemical Name | 4-[8-methoxy-1-[(2R)-1-methoxypropan-2-yl]-2-(oxan-4-yl)imidazo[4,5-c]quinolin-7-yl]-3,5-dimethyl-1,2-oxazole |
| 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 | On hERG potassium channels, I-BET282 has a weak inhibitory effect (pIC50 4.4-5.1 in various assay formats). In vitro, I-BET282 shows little potential to inhibit CYP proteins, and there is no indication that it inhibits 2D6 or 3A4 in a time-dependent manner [1]. |
| ln Vivo | Following therapy, Clb, LBF, Vss, t1/2 (iv), and F values of 23 mL/min/kg, 19%, 1.9 L/kg, and 51% were observed in I-BET282 (male CD1 mice; 3 mg/kg-po; 1 mg/kg-iv). AUC0-t, Cmax, and Tmax values of I-BET282 (male Wistar Han rats; 1 mg/kg; oral) were 467 ng·h/mL, 125 ng/mL, and 1 hour, respectively [1]. |
| References |
[1]. Discovery of a Novel Bromodomain and Extra Terminal Domain (BET) Protein Inhibitor, I-BET282E, Suitable for Clinical Progression. J Med Chem. 2021;64(16):12200-12227. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~221.96 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (5.55 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 (5.55 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 (5.55 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 | 2.2196 mL | 11.0980 mL | 22.1961 mL | |
| 5 mM | 0.4439 mL | 2.2196 mL | 4.4392 mL | |
| 10 mM | 0.2220 mL | 1.1098 mL | 2.2196 mL |