Physicochemical Properties
| Molecular Formula | C22H31CLN6O3S |
| Molecular Weight | 495.04 |
| Exact Mass | 494.186 |
| CAS # | 2415263-05-5 |
| Related CAS # | TP-238;2415263-04-4 |
| PubChem CID | 146018950 |
| Appearance | White to off-white solid powder |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 12 |
| Heavy Atom Count | 33 |
| Complexity | 636 |
| Defined Atom Stereocenter Count | 0 |
| InChi Key | FHVADRKEPFRFFF-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C22H30N6O3S.ClH/c1-27(2)13-6-16-31-19-9-7-18(8-10-19)20-17-21(26-22(25-20)32(3,29)30)23-11-4-14-28-15-5-12-24-28;/h5,7-10,12,15,17H,4,6,11,13-14,16H2,1-3H3,(H,23,25,26);1H |
| Chemical Name | 6-[4-[3-(dimethylamino)propoxy]phenyl]-2-methylsulfonyl-N-(3-pyrazol-1-ylpropyl)pyrimidin-4-amine;hydrochloride |
| 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: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture. |
| 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 | CECR2 30 nM (IC50) CECR2 10 nM (Kd) CECR2 7.5 (pIC50) BPTF 350 nM (IC50) BPTF 120 nM (Kd) BPTF 6.5 (pIC50) BRD9 5.9 (pIC50) |
| ln Vitro | TP-238 has metabolic activity that is on target at 10–30 nM for CECR2 and 100–350 nM for BPTF. TP-238 shows efficacy in an Alpha screen assay for both BPTF (pIC50 of 6.5) and CECR2 (pIC50 of 7.5). With a Kd of 10 nM for CECR2 and 120 nM for BPTF, isothermal titration calorimetry (ITC) reveals TP-238[1][2]. |
| References |
[1]. Advancements in the Development of non-BET Bromodomain Chemical Probes. ChemMedChem. 2019 Feb 19;14(4):362-385. [2]. New Inhibitors for the BPTF Bromodomain Enabled by Structural Biology and Biophysical Assay Development. Org Biomol Chem. 2020 Jun 26. |
Solubility Data
| Solubility (In Vitro) | DMSO : 100 mg/mL (202.00 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (5.05 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 (5.05 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 (5.05 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 | 2.0200 mL | 10.1002 mL | 20.2004 mL | |
| 5 mM | 0.4040 mL | 2.0200 mL | 4.0401 mL | |
| 10 mM | 0.2020 mL | 1.0100 mL | 2.0200 mL |