Physicochemical Properties
| Molecular Formula | C20H18F2N6O3 |
| Molecular Weight | 428.3921 |
| Exact Mass | 428.14 |
| CAS # | 1258417-54-7 |
| PubChem CID | 49834265 |
| Appearance | Off-white to yellow solid powder |
| LogP | 3.5 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 6 |
| Heavy Atom Count | 31 |
| Complexity | 644 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | FC(C([H])([H])[H])(C1=C([H])OC(C([H])([H])N2N=C([H])C(=N2)N([H])C(C2=C(C3=C([H])C([H])=C([H])C(C([H])([H])[H])=C3[H])OC(C([H])([H])[H])=N2)=O)=N1)F |
| InChi Key | PBTWPEDVIMHJEO-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C20H18F2N6O3/c1-11-5-4-6-13(7-11)18-17(24-12(2)31-18)19(29)26-15-8-23-28(27-15)9-16-25-14(10-30-16)20(3,21)22/h4-8,10H,9H2,1-3H3,(H,26,27,29) |
| Chemical Name | N-[2-[[4-(1,1-difluoroethyl)-1,3-oxazol-2-yl]methyl]triazol-4-yl]-2-methyl-5-(3-methylphenyl)-1,3-oxazole-4-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 Note: This product is not stable in solution, please use freshly prepared working solution for optimal results. |
| 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 | (FPR2)/(ALX)[1] |
| ln Vivo | ACT-389949 was accepted quite favorably. The typical terminal half-life of this medication is 29.3 hours, and its maximum concentration is attained about 2 hours after administration [1]. Leukocytes internalize FPR2/ALX in a dose-dependent and sustained manner upon administration of ACT-389949 [1]. |
| References |
[1]. Biomarker-guided clinical development of the first-in-class anti-inflammatory FPR2/ALX agonist ACT-389949. Br J Clin Pharmacol. 2017 Mar;83(3):476-486. [2]. Functional and signaling characterization of the neutrophil FPR2 selective agonist Act-389949. Biochem Pharmacol. 2019 Aug;166:163-173. |
Solubility Data
| Solubility (In Vitro) | DMSO: 10 mg/mL (23.34 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 2.5 mg/mL (5.84 mM) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), suspension solution; with sonication. 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 (5.84 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 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 (5.84 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 | 2.3343 mL | 11.6716 mL | 23.3432 mL | |
| 5 mM | 0.4669 mL | 2.3343 mL | 4.6686 mL | |
| 10 mM | 0.2334 mL | 1.1672 mL | 2.3343 mL |