Physicochemical Properties
| Molecular Formula | C10H16N2O2S |
| Molecular Weight | 228.31 |
| Exact Mass | 228.093 |
| CAS # | 376616-73-8 |
| PubChem CID | 1912564 |
| Appearance | White to off-white solid powder |
| Density | 1.3±0.1 g/cm3 |
| Index of Refraction | 1.588 |
| LogP | 2.68 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 4 |
| Rotatable Bond Count | 6 |
| Heavy Atom Count | 15 |
| Complexity | 287 |
| Defined Atom Stereocenter Count | 0 |
| InChi Key | UYXOAKRMLQKLQX-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C10H16N2O2S/c1-2-3-4-5-6-15-10-11-8(13)7-9(14)12-10/h7H,2-6H2,1H3,(H2,11,12,13,14) |
| Chemical Name | 2-hexylsulfanyl-4-hydroxy-1H-pyrimidin-6-one |
| 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 Vitro | ZQ-16 has an EC50 value of 0.213 μM and causes dose-dependent calcium responses [1]. Moreover, ZQ-16 reduced forskolin-stimulated cAMP buildup in GPR84-expressing HEK293 cells in a dose-dependent manner, with an EC50 value of 0.134 μM [1]. In HEK293 cells expressing GPR84, ZQ-16 (10 μM; 5 min) also causes phosphorylation of ERK1/2 [1]. ZQ-16 causes β-arrestin2 recruitment, internalization, and desensitization of GPR84. With an EC50 value of 0.597 μM, ZQ-16 causes dose-dependent recruitment of β-Arrestin2 to GPR84 in HEK293 cells expressing both proteins [1]. |
| Cell Assay |
Western Blot Analysis[1] Cell Types: HEK293 cells Tested Concentrations: 10 μM Incubation Duration: 5 min Experimental Results: Induced phosphorylation of ERK1/2. |
| References |
[1]. Discovery and Characterization of a Novel Small-Molecule Agonist for Medium-Chain Free Fatty Acid Receptor G Protein-Coupled Receptor 84. J Pharmacol Exp Ther. 2016 May;357(2):337-44. |
Solubility Data
| Solubility (In Vitro) | DMSO: 25 mg/mL (109.50 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (10.95 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 (10.95 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. Solubility in Formulation 3: ≥ 2.5 mg/mL (10.95 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 | 4.3800 mL | 21.9000 mL | 43.8001 mL | |
| 5 mM | 0.8760 mL | 4.3800 mL | 8.7600 mL | |
| 10 mM | 0.4380 mL | 2.1900 mL | 4.3800 mL |