Physicochemical Properties
| Molecular Formula | C21H14F2N2O |
| Molecular Weight | 348.35 |
| Exact Mass | 348.107 |
| CAS # | 1006378-90-0 |
| PubChem CID | 24899733 |
| Appearance | Off-white to yellow solid powder |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 527.0±50.0 °C at 760 mmHg |
| Flash Point | 272.5±30.1 °C |
| Vapour Pressure | 0.0±1.3 mmHg at 25°C |
| Index of Refraction | 1.622 |
| LogP | 2.46 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 2 |
| Heavy Atom Count | 26 |
| Complexity | 479 |
| Defined Atom Stereocenter Count | 0 |
| InChi Key | BSZQSLWNMVTKJT-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C21H14F2N2O/c1-13-4-2-3-5-15(13)21-20-18(9-11-25(21)26)16(8-10-24-20)17-7-6-14(22)12-19(17)23/h2-12H,1H3 |
| Chemical Name | 4-(2,4-difluorophenyl)-8-(2-methylphenyl)-7-oxido-1,7-naphthyridin-7-ium |
| Synonyms | p38alpha-IN-4 p38alphaIN4 p38alpha IN 4 p38alpha-inhibitor-4 p38 MAP Kinase Inhibitor XI p38alpha inhibitor 4 |
| 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 Vivo | p38 MAPK-IN-1 (Compound 4; 1 mg/kg i.v., 10 mg/kg oral) suppresses TNFα production dose-dependently with an ED50 of 0.5 mg/kg[1]; it has a t1/2 of 7.4 hours, a CL of 2.7 mL/min/kg i.v., and a Cmax of 5.3 μM in males PO in Wistar rats. |
| Animal Protocol |
Animal/Disease Models: Male Wistar rat [1] Doses: 10 mg/kg orally, 1 mg/kg intravenously (iv) (iv)(iv) (pharmacokinetic/PK/PK analysis) Route of Administration: oral and intravenous (iv) (iv)injection Experimental Results: t1/2 is 7.4 hrs (hrs (hours)), CL is 2.7 mL/min iv/kg, oral Cmax is 5.3 μM. |
| References |
[1]. 1,7-Naphthyridine 1-oxides as novel potent and selective inhibitors of p38 mitogen activated protein kinase. J Med Chem. 2011 Nov 24;54(22):7899-910. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~33.33 mg/mL (~95.41 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 0.83 mg/mL (2.38 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 8.3 mg/mL clear DMSO stock solution to 400 μL of PEG300 and mix evenly; then add 50 μL of Tween-80 to the above solution and mix evenly; then add 450 μL of 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: ≥ 0.83 mg/mL (2.38 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 8.3 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: ≥ 0.83 mg/mL (2.38 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 8.3 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 | 2.8707 mL | 14.3534 mL | 28.7068 mL | |
| 5 mM | 0.5741 mL | 2.8707 mL | 5.7414 mL | |
| 10 mM | 0.2871 mL | 1.4353 mL | 2.8707 mL |