PTGR2-IN-1 is a potent PTGR2 inhibitor (IC50 = 0.7 μM) that can increase 15-keto-PGE2-dependent PPARγ transcriptional activity in PTGR2-transfected HEK293T cells.
Physicochemical Properties
| Molecular Formula | C19H22N2O2 |
| Molecular Weight | 310.390184879303 |
| Exact Mass | 310.168 |
| CAS # | 349093-44-3 |
| Related CAS # | 349093-44-3 |
| PubChem CID | 912698 |
| Appearance | White to off-white oil |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 512.9±50.0 °C at 760 mmHg |
| Flash Point | 264.0±30.1 °C |
| Vapour Pressure | 0.0±1.3 mmHg at 25°C |
| Index of Refraction | 1.588 |
| LogP | 2.65 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Heavy Atom Count | 23 |
| Complexity | 374 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | O=C(CC1C=CC=CC=1)N1CCN(C2C=CC=CC=2OC)CC1 |
| InChi Key | TVIOYMPBWXQRRQ-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C19H22N2O2/c1-23-18-10-6-5-9-17(18)20-11-13-21(14-12-20)19(22)15-16-7-3-2-4-8-16/h2-10H,11-15H2,1H3 |
| Chemical Name | 1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-phenylethanone |
| Synonyms | PTGR2-IN-1 |
| 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 | After PTGR2-IN-1 was identified through a structural analog screen of 20, it was found to have significantly increased potency (>20-fold) in assays measuring the 15-keto-PGE2 reductase activity (IC50 = 0.6 μM) or the competition of 8-labeling of recombinant PTGR2, along with an inactive control compound 23. Compound 22, PTGR2-IN-1, effectively prevents FFF 8 labeling of endogenous PTGR2 in HEK293T cells, exhibiting strong potency (total inhibition at 5 μM and approximately 80% inhibition at 500 nM) and exceptional selectivity[1]. |
| References |
[1]. Ligand and Target Discovery by Fragment-Based Screening in Human Cells. Cell. 2017;168(3):527-541.e29. |
Solubility Data
| Solubility (In Vitro) |
DMSO: 62~100 mg/mL (199.8~322.2 mM) Ethanol: ~62 mg/mL (~199.8 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (8.05 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 (8.05 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 (8.05 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 | 3.2218 mL | 16.1088 mL | 32.2175 mL | |
| 5 mM | 0.6444 mL | 3.2218 mL | 6.4435 mL | |
| 10 mM | 0.3222 mL | 1.6109 mL | 3.2218 mL |