Physicochemical Properties
| Molecular Formula | C20H13CLF3N3O3S |
| Molecular Weight | 467.848732709885 |
| Exact Mass | 467.031 |
| CAS # | 2196245-16-4 |
| PubChem CID | 132427687 |
| Appearance | White to off-white solid powder |
| LogP | 4.5 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 5 |
| Heavy Atom Count | 31 |
| Complexity | 759 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | ClC1=CC=C(C=C1C(F)(F)F)OC1C=CC(=CC=1C#N)NS(C1C=CC(=CC=1)N)(=O)=O |
| InChi Key | GADGQEKPNKSGMT-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C20H13ClF3N3O3S/c21-18-7-4-15(10-17(18)20(22,23)24)30-19-8-3-14(9-12(19)11-25)27-31(28,29)16-5-1-13(26)2-6-16/h1-10,27H,26H2 |
| Chemical Name | 4-amino-N-[4-[4-chloro-3-(trifluoromethyl)phenoxy]-3-cyanophenyl]benzenesulfonamide |
| Synonyms | LpPLA2IN3; Lp PLA2 IN 3 |
| 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 | Cmax, AUC0-24h, t1/2, and F of 0.27 μg/mL, 3.4 μg h/mL, 7.7 hours, and 35.5%, respectively, were observed with Lp-PLA2-IN-3 (3 mg/kg; oral) treatment [1]. Following IV Lp-PLA2-IN-3 (1 mg/kg) treatment, CL, Vss, and t1/2 were found to be 3.1 mL/min/kg and 0.3 L/kg, respectively, for 4 hours [1]. |
| Animal Protocol |
Animal/Disease Models: Male SD (SD (Sprague-Dawley)) rat (180-220 g) [1] Doses: 3 mg/kg Route of Administration: Oral (pharmacokinetic/PK/PK analysis) Experimental Results: Cmax, AUC0-24h, t1/2 and F were 0.27 μg/mL, 6.2 μg·h/mL, 7.7 hrs (hrs (hours)), and 35.5%. |
| References |
[1]. Structure-Guided Discovery of Novel, Potent, and Orally Bioavailable Inhibitors of Lipoprotein-Associated Phospholipase A2. J Med Chem. 2017 Dec 28;60(24):10231-10244. |
Solubility Data
| Solubility (In Vitro) | DMSO : ≥ 250 mg/mL (~534.36 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (4.45 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 (4.45 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 20.8 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 | 2.1374 mL | 10.6872 mL | 21.3744 mL | |
| 5 mM | 0.4275 mL | 2.1374 mL | 4.2749 mL | |
| 10 mM | 0.2137 mL | 1.0687 mL | 2.1374 mL |