Physicochemical Properties
| Molecular Formula | C27H32CLN5O4 |
| Exact Mass | 525.214 |
| CAS # | 1573053-23-2 |
| PubChem CID | 57839402 |
| Appearance | White to off-white solid powder |
| LogP | 3.9 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 10 |
| Heavy Atom Count | 37 |
| Complexity | 729 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | ClC1=CC(=C(C=C1C)NC(NCC1=CC=C(C(C)=C1)OC1C=CN=C(C(NC)=O)C=1)=O)OCCN(C)C |
| InChi Key | YKRARSYSXDHLJH-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C27H32ClN5O4/c1-17-13-22(25(15-21(17)28)36-11-10-33(4)5)32-27(35)31-16-19-6-7-24(18(2)12-19)37-20-8-9-30-23(14-20)26(34)29-3/h6-9,12-15H,10-11,16H2,1-5H3,(H,29,34)(H2,31,32,35) |
| Chemical Name | 4-[4-[[[4-chloro-2-[2-(dimethylamino)ethoxy]-5-methylphenyl]carbamoylamino]methyl]-2-methylphenoxy]-N-methylpyridine-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 | IC50: 26 nM (DDR2)[1] |
| References |
[1]. Inhibiteurs de ddr2 pour le traitement de l'arthrose. Patent WO2014032755A2. |
Solubility Data
| Solubility (In Vitro) | DMSO: 250 mg/mL (475.26 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (3.95 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 20.8 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: 2.08 mg/mL (3.95 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension solution; with ultrasonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.8 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. (Please use freshly prepared in vivo formulations for optimal results.) |