Physicochemical Properties
| Molecular Formula | C26H34CLF3N4O4S |
| Molecular Weight | 591.09 |
| Exact Mass | 590.194 |
| CAS # | 2095161-11-6 |
| PubChem CID | 118946372 |
| Appearance | White to light yellow solid powder |
| Density | 1.4±0.1 g/cm3 |
| Index of Refraction | 1.603 |
| LogP | 3.44 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 8 |
| Heavy Atom Count | 39 |
| Complexity | 1000 |
| Defined Atom Stereocenter Count | 2 |
| SMILES | C1C[C@H]2CC(C[C@@H]1N2S(=O)(=O)CC3CCN(CC3)CCCC(F)(F)F)NC(=O)C4=C(C=C5C(=C4)CC(=O)N5)Cl |
| InChi Key | OTEIUEJPHNOGBG-IHWFROFDSA-N |
| InChi Code | InChI=1S/C26H34ClF3N4O4S/c27-22-14-23-17(11-24(35)32-23)10-21(22)25(36)31-18-12-19-2-3-20(13-18)34(19)39(37,38)15-16-4-8-33(9-5-16)7-1-6-26(28,29)30/h10,14,16,18-20H,1-9,11-13,15H2,(H,31,36)(H,32,35)/t18?,19-,20+ |
| Chemical Name | 6-chloro-2-oxo-N-[(1S,5R)-8-[[1-(4,4,4-trifluorobutyl)piperidin-4-yl]methylsulfonyl]-8-azabicyclo[3.2.1]octan-3-yl]-1,3-dihydroindole-5-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 | SMYD3 3 nM (IC50) |
| ln Vivo | After oral dosing in mice, EPZ031686 (1-50 mg/mL; po and iv; Male CD-1 mice) exhibits good bioavailability[1]. |
| References |
[1]. Novel Oxindole Sulfonamides and Sulfamides: EPZ031686, the First Orally Bioavailable Small Molecule SMYD3 Inhibitor. ACS Med Chem Lett. 2015 Aug 27;7(2):134-8. |
Solubility Data
| Solubility (In Vitro) | DMSO: 35 mg/mL (59.21 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 10 mg/mL (16.92 mM) in 30% PEG300 70% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension solution; with heating and sonication. 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 2: ≥ 1.75 mg/mL (2.96 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 17.5 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 3: ≥ 1.75 mg/mL (2.96 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 17.5 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 4: ≥ 1.75 mg/mL (2.96 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 17.5 mg/mL clear DMSO stock solution to 900 μL corn oil and mix evenly. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.6918 mL | 8.4589 mL | 16.9179 mL | |
| 5 mM | 0.3384 mL | 1.6918 mL | 3.3836 mL | |
| 10 mM | 0.1692 mL | 0.8459 mL | 1.6918 mL |