Physicochemical Properties
| Molecular Formula | C16H20N4O2 |
| Molecular Weight | 300.355603218079 |
| Exact Mass | 300.158 |
| CAS # | 2126874-77-7 |
| PubChem CID | 130360508 |
| Appearance | White to off-white solid powder |
| LogP | 1.1 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 4 |
| Heavy Atom Count | 22 |
| Complexity | 371 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | C(=O)(N1CCC(COC2=CC=C(C3C=CNN=3)N=C2)CC1)C |
| InChi Key | GNQGSUOEYQIORN-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C16H20N4O2/c1-12(21)20-8-5-13(6-9-20)11-22-14-2-3-15(17-10-14)16-4-7-18-19-16/h2-4,7,10,13H,5-6,8-9,11H2,1H3,(H,18,19) |
| Chemical Name | 1-[4-[[6-(1H-pyrazol-5-yl)pyridin-3-yl]oxymethyl]piperidin-1-yl]ethanone |
| 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 requires protection from light (avoid light exposure) during transportation and storage. |
| 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 | CYP4A11 140 nM (IC50) CYP4F2 40 nM (IC50) |
| ln Vitro | With an IC50 of 29 nM, CYP4A11/CYP4F2-IN-2 (compound 11c) suppresses the synthesis of 20-Hydroxyeicosatetraenoic acid (20-HETE) from arachidonic acid in human renal microsomes[1]. |
| ln Vivo | CYP4A11/CYP4F2-IN-2 (compound 11c) suppresses the synthesis of 20-HETE in the rats' kidneys in a dose-dependent manner (0.03-1 mg/kg; single po)[1]. Mice treated with 0.5 mg/kg of CYP4A11/CYP4F2-IN-2 show modest Vdss (763 mL/kg), short T1/2 (0.424 h), and low CL (1430 mL/h/kg)[1]. The study reports that in SD rats, CYP4A11/CYP4F2-IN-2 (1 mg/kg; iv) displays low CL (226 mL/h/kg), moderate Vdss (839 mL/kg), and T1/2 (3.01 h). In SD rats, CYP4A11/CYP4F2-IN-2 (1 mg/kg; po) shows a high bioavailability (97.7%), T1/2 (3.03 h), and Cmax (623 ng/mL[1]. |
| References |
[1]. Discovery of Novel Pyrazolylpyridine Derivatives for 20-Hydroxyeicosatetraenoic Acid Synthase Inhibitors with Selective CYP4A11/4F2 Inhibition. J Med Chem. 2022 Nov 10;65(21):14599-14613. |
Solubility Data
| Solubility (In Vitro) | DMSO: 25 mg/mL (83.23 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (8.32 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 (8.32 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 3.3293 mL | 16.6467 mL | 33.2934 mL | |
| 5 mM | 0.6659 mL | 3.3293 mL | 6.6587 mL | |
| 10 mM | 0.3329 mL | 1.6647 mL | 3.3293 mL |