Physicochemical Properties
| Molecular Formula | C26H26F2N6O5 |
| Molecular Weight | 540.518652439117 |
| Exact Mass | 540.193 |
| CAS # | 2763213-98-3 |
| PubChem CID | 162640852 |
| Appearance | White to off-white solid powder |
| LogP | 1.8 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 9 |
| Heavy Atom Count | 39 |
| Complexity | 925 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | C[C@H](C(=O)NC)N(CC1=CC=CC=C1OC(F)F)C(=O)C2=CN=C(N2)C(=O)N3CC4=C(C3)C=C(C=C4)C(=O)N |
| InChi Key | QEAYKBGEHPZBIL-CQSZACIVSA-N |
| InChi Code | InChI=1S/C26H26F2N6O5/c1-14(23(36)30-2)34(13-17-5-3-4-6-20(17)39-26(27)28)24(37)19-10-31-22(32-19)25(38)33-11-16-8-7-15(21(29)35)9-18(16)12-33/h3-10,14,26H,11-13H2,1-2H3,(H2,29,35)(H,30,36)(H,31,32)/t14-/m1/s1 |
| Chemical Name | 2-[5-[[2-(difluoromethoxy)phenyl]methyl-[(2R)-1-(methylamino)-1-oxopropan-2-yl]carbamoyl]-1H-imidazole-2-carbonyl]-1,3-dihydroisoindole-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 | TAK1 2 nM (IC50) |
| ln Vitro | Compound 54, TAK1-IN-2, had no effect on the viability of HCT-15 cells treated with TNF-α (10 μM)[1]. |
| References |
[1]. Discovery of 2,4-1 H-Imidazole Carboxamides as Potent and Selective TAK1 Inhibitors. ACS Med Chem Lett. 2021 Mar 3;12(4):555-562. |
Solubility Data
| Solubility (In Vitro) | DMSO: 10 mg/mL (18.50 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 1 mg/mL (1.85 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 10.0 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 2: ≥ 1 mg/mL (1.85 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 10.0 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 | 1.8501 mL | 9.2504 mL | 18.5007 mL | |
| 5 mM | 0.3700 mL | 1.8501 mL | 3.7001 mL | |
| 10 mM | 0.1850 mL | 0.9250 mL | 1.8501 mL |