BET-BAY 002 is a novel and potent BET (Bromodomain and extra-terminal ) inhibitor which exhibits high efficacy in a multiple myeloma model.
Physicochemical Properties
| Molecular Formula | C22H18CLN5O |
| Molecular Weight | 403.8642 |
| Exact Mass | 403.119 |
| CAS # | 1588521-78-1 |
| Related CAS # | BET-BAY 002 (S enantiomer);2070009-49-1 |
| PubChem CID | 73425805 |
| Appearance | White to off-white solid powder |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 635.7±65.0 °C at 760 mmHg |
| Flash Point | 338.3±34.3 °C |
| Vapour Pressure | 0.0±1.9 mmHg at 25°C |
| Index of Refraction | 1.715 |
| LogP | 3.92 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Heavy Atom Count | 29 |
| Complexity | 610 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | CC1=NN=C2N1C3=CC=CC=C3C(=C[C@H]2CC4=NN=C(O4)C)C5=CC=C(C=C5)Cl |
| InChi Key | AGYIAWHWIUZNSD-INIZCTEOSA-N |
| InChi Code | InChI=1S/C22H18ClN5O/c1-13-24-27-22-16(12-21-26-25-14(2)29-21)11-19(15-7-9-17(23)10-8-15)18-5-3-4-6-20(18)28(13)22/h3-11,16H,12H2,1-2H3/t16-/m0/s1 |
| Chemical Name | 2-[[(4R)-6-(4-chlorophenyl)-1-methyl-4H-[1,2,4]triazolo[4,3-a][1]benzazepin-4-yl]methyl]-5-methyl-1,3,4-oxadiazole |
| Synonyms | BET-BAY002; BET-BAY-002; BET-BAY 002 |
| 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
| References |
[1]. Exposure time versus cytotoxicity for anticancer agents.Cancer Chemother Pharmacol. 2019 Aug;84(2):359-371. [2]. Targeting BET bromodomains for cancer treatment. Epigenomics. 2015;7(3):487-501. |
Solubility Data
| Solubility (In Vitro) | DMSO : ≥ 50 mg/mL (~123.81 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (6.19 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 (6.19 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 (6.19 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 | 2.4761 mL | 12.3805 mL | 24.7611 mL | |
| 5 mM | 0.4952 mL | 2.4761 mL | 4.9522 mL | |
| 10 mM | 0.2476 mL | 1.2381 mL | 2.4761 mL |