Physicochemical Properties
| Molecular Formula | C18H14F2N4O |
| Molecular Weight | 340.326770305634 |
| Exact Mass | 340.113 |
| CAS # | 2227482-41-7 |
| PubChem CID | 134587945 |
| Appearance | White to off-white solid powder |
| LogP | 2.8 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 4 |
| Heavy Atom Count | 25 |
| Complexity | 502 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | FC1C=CC=CC=1C1(C(NC2C=CN(C3C=CN=C(C=3)F)N=2)=O)CC1 |
| InChi Key | UWMKZOSESQVNAA-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C18H14F2N4O/c19-14-4-2-1-3-13(14)18(7-8-18)17(25)22-16-6-10-24(23-16)12-5-9-21-15(20)11-12/h1-6,9-11H,7-8H2,(H,22,23,25) |
| Chemical Name | 1-(2-fluorophenyl)-N-[1-(2-fluoropyridin-4-yl)pyrazol-3-yl]cyclopropane-1-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: Please store this product in a sealed and protected environment (e.g. under nitrogen), avoid exposure to moisture and light. |
| 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 | ELOVL1[1] |
| ln Vitro | ELOVL1-IN-1 (compound 87) decreases VLCFA and lysophosphatidylcholine (LPC) in human fibroblasts from ALD patients and healthy individuals, human microglia, and B-lymphocytes from ALD patients[1]. |
| ln Vivo | ELOVL1-IN-1 (compound 87) lowers the level of VLCFA, specifically the C26:0 LPC level, in the blood of rats with wild-type (WT) (30-300 mg/kg; po once daily for 7 days), mice with ABCD1 knockout (KO) (0.5-64 mg/kg; po once daily for 28 days), and cynomolgous monkeys (30 mg/kg; po once daily for 7 days)[1]. |
| References | [1]. Charifson PS, et, al. 1,3-substitued pyrazole compounds useful for reduction of very long chain fatty acic levels. WO2018107056A1. |
Solubility Data
| Solubility (In Vitro) | DMSO :~100 mg/mL (~293.83 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (7.35 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 (7.35 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), suspension 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. Solubility in Formulation 3: ≥ 2.5 mg/mL (7.35 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 | 2.9383 mL | 14.6916 mL | 29.3832 mL | |
| 5 mM | 0.5877 mL | 2.9383 mL | 5.8766 mL | |
| 10 mM | 0.2938 mL | 1.4692 mL | 2.9383 mL |