Physicochemical Properties
| Molecular Formula | C25H24F5N5O3 |
| Molecular Weight | 537.481782913208 |
| Exact Mass | 537.179 |
| CAS # | 2259641-71-7 |
| PubChem CID | 142504196 |
| Appearance | White to off-white solid powder |
| LogP | 4.4 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 6 |
| Heavy Atom Count | 38 |
| Complexity | 864 |
| Defined Atom Stereocenter Count | 2 |
| SMILES | N1(C(C2(C3=CC=C(OC(F)F)C=C3)CCC(F)(F)CC2)=O)C[C@H](F)C[C@@H]1C(NC1N=C2C=NNC2=CC=1)=O |
| InChi Key | IGBIPTRCWSVZCO-DNVCBOLYSA-N |
| InChi Code | InChI=1S/C25H24F5N5O3/c26-15-11-19(21(36)33-20-6-5-17-18(32-20)12-31-34-17)35(13-15)22(37)24(7-9-25(29,30)10-8-24)14-1-3-16(4-2-14)38-23(27)28/h1-6,12,15,19,23H,7-11,13H2,(H,31,34)(H,32,33,36)/t15-,19-/m1/s1 |
| Chemical Name | (2R,4R)-1-[1-[4-(difluoromethoxy)phenyl]-4,4-difluorocyclohexanecarbonyl]-4-fluoro-N-(1H-pyrazolo[4,3-b]pyridin-5-yl)pyrrolidine-2-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 |
| 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 | EP300 26 nM (IC50) CREBBP 39 nM (IC50) |
| ln Vitro | CBP/p300-IN-10 (example 84) (0-1 μM; 3 h) inhibits the activity of H3K27Ac in LK2 cells, with an IC50 of 22 nM[1]. There is inhibitory activity of CBP/p300-IN-10 (38 nM-10 mM; 3 days) against LK2 and TE-8[1]. |
| Cell Assay |
Cell Proliferation Assay[1] Cell Types: LK2 and TE-8 Tested Concentrations: 38 nM-10 mM Incubation Duration: 3 days Experimental Results: Inhibited LK2 and TE-8 with GI50s of 97.163 nM and 152.484 nM, respectively. |
| References |
[1]. Preparation of amino acid amide derivatives such as L- and D-prolinamide derivatives as Ep300/CREBBP inhibitors. WO2018235966A1. |
Solubility Data
| Solubility (In Vitro) | DMSO : 10.5 mg/mL (19.54 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 1.05 mg/mL (1.95 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 10.5 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: ≥ 1.05 mg/mL (1.95 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 10.5 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: ≥ 1.05 mg/mL (1.95 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 10.5 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 | 1.8605 mL | 9.3027 mL | 18.6053 mL | |
| 5 mM | 0.3721 mL | 1.8605 mL | 3.7211 mL | |
| 10 mM | 0.1861 mL | 0.9303 mL | 1.8605 mL |