Physicochemical Properties
| Molecular Formula | C17H15N5O2 |
| Molecular Weight | 321.333302736282 |
| Exact Mass | 321.122 |
| Elemental Analysis | C, 63.54; H, 4.71; N, 21.79; O, 9.96 |
| CAS # | 929007-72-7 |
| Related CAS # | 929007-72-7 |
| PubChem CID | 16058637 |
| Appearance | White to yellow solid powder |
| Density | 1.4±0.1 g/cm3 |
| Boiling Point | 641.6±65.0 °C at 760 mmHg |
| Flash Point | 341.8±34.3 °C |
| Vapour Pressure | 0.0±2.0 mmHg at 25°C |
| Index of Refraction | 1.753 |
| LogP | 1.96 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Heavy Atom Count | 24 |
| Complexity | 422 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | O=C(C1C(NC2C=CN=C(NC3C=C(O)C=CC=3)N=2)=CC=CC=1)N |
| InChi Key | QHPKKGUGRGRSGA-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C17H15N5O2/c18-16(24)13-6-1-2-7-14(13)21-15-8-9-19-17(22-15)20-11-4-3-5-12(23)10-11/h1-10,23H,(H2,18,24)(H2,19,20,21,22) |
| Chemical Name | 2-[[2-(3-hydroxyanilino)pyrimidin-4-yl]amino]benzamide |
| Synonyms | DB 07268; DB07268; DB-07268 |
| 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 | JNK1 (IC50 = 9 nM); CHK1 (IC50 = 0.82 nM); PAK4 (IC50 = 5.5 μM); AKT1 (IC50 = 15 μM); ERK2 (IC50 = 25 μM) |
| ln Vitro | DB07268 (Compound 2b) also inhibits CHK1, PAK4, AKT1, and ERK2 with respective IC50 values of 0.82 μM, 5.5 μM, 15 μM, and 25 μM, respectively[1]. |
| References |
[1]. Discovery of a new class of 4-anilinopyrimidines as potent c-Jun N-terminal kinase inhibitors: Synthesis and SAR studies. Bioorg Med Chem Lett. 2007 Feb 1;17(3):668-72. |
| Additional Infomation | 2-({2-[(3-hydroxyphenyl)amino]pyrimidin-4-yl}amino)benzamide is an aminopyrimidine and a member of benzamides. It has a role as a protein kinase inhibitor. |
Solubility Data
| Solubility (In Vitro) | DMSO: ≥ 32 mg/mL (~99.6 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (6.47 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 (6.47 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 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.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 3.1121 mL | 15.5603 mL | 31.1207 mL | |
| 5 mM | 0.6224 mL | 3.1121 mL | 6.2241 mL | |
| 10 mM | 0.3112 mL | 1.5560 mL | 3.1121 mL |