Physicochemical Properties
| Molecular Formula | C21H17F3N4O2 |
| Molecular Weight | 414.380494832993 |
| Exact Mass | 414.13 |
| Elemental Analysis | C, 60.87; H, 4.14; F, 13.75; N, 13.52; O, 7.72 |
| CAS # | 1135219-23-6 |
| Related CAS # | 1135219-23-6;ALW-II-49-7 HCl; |
| PubChem CID | 24875320 |
| Appearance | White to light yellow solid powder |
| LogP | 3.4 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 5 |
| Heavy Atom Count | 30 |
| Complexity | 616 |
| Defined Atom Stereocenter Count | 0 |
| InChi Key | SAAYRHKJHDIDPH-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C21H17F3N4O2/c1-12-5-6-13(8-18(12)27-17-7-14(19(25)29)10-26-11-17)20(30)28-16-4-2-3-15(9-16)21(22,23)24/h2-11,27H,1H3,(H2,25,29)(H,28,30) |
| Chemical Name | 5-[(2-methyl-5-{[3-(trifluoromethyl)phenyl]carbamoyl}phenyl)amino]pyridine-3- carboxamide |
| Synonyms | ALWII497; ALW II 49 7; ALW-II-49-7; DDR2-IN-1; DDR2 IN-1; DDR2IN-1: |
| 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
| ln Vitro | ALW-II-49-7 (Compound 9) is selective for a number of targets, including binding to b-raf, CSF1R, DDR1, DDR2, EphA2, EphA5, EphA8, EphB1, EphB2, EphB3, Frk, Kit, Lck, p38a, and EphB2 at a concentration of 2 μg/mL p38b, PDGFRa, PDGFRb, and Raf1[1]. [1]. |
| References |
[1]. Discovery and structural analysis of Eph receptor tyrosine kinase inhibitors. Bioorg Med Chem Lett. 2009 Aug 1;19(15):4467-70. |
| Additional Infomation | 5-[2-methyl-5-[oxo-[3-(trifluoromethyl)anilino]methyl]anilino]-3-pyridinecarboxamide is a member of benzamides. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~241.32 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (6.03 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 (6.03 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 (6.03 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 | 2.4132 mL | 12.0662 mL | 24.1324 mL | |
| 5 mM | 0.4826 mL | 2.4132 mL | 4.8265 mL | |
| 10 mM | 0.2413 mL | 1.2066 mL | 2.4132 mL |