Physicochemical Properties
| Molecular Formula | C26H37N3O3 |
| Molecular Weight | 439.590286970139 |
| Exact Mass | 439.283 |
| CAS # | 457657-34-0 |
| PubChem CID | 9803242 |
| Appearance | White to yellow solid powder |
| LogP | 7.2 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 9 |
| Heavy Atom Count | 32 |
| Complexity | 615 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | CCCCCCOC1=CC2C(CCC(C)(C)C=2C=C1N(C1=NC=C(C(=O)O)C=N1)C)(C)C |
| InChi Key | JJUUTJCZMGZJDZ-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C26H37N3O3/c1-7-8-9-10-13-32-22-15-20-19(25(2,3)11-12-26(20,4)5)14-21(22)29(6)24-27-16-18(17-28-24)23(30)31/h14-17H,7-13H2,1-6H3,(H,30,31) |
| Chemical Name | 2-((3-(hexyloxy)-5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalen-2-yl)(methyl)amino)pyrimidine-5-carboxylic acid |
| Synonyms | PA 452 PA452PA-452 |
| 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 | In normal human urothelial (NHU) cells, PA452 (0.01, 0.1, and 1 μM) suppresses RXR [2]. |
| References |
[1]. Retinoic acids exert direct effects on T cells to suppress Th1 development and enhance Th2 development via retinoic acid receptors. Int Immunol. 2003 Aug;15(8):1017-25. [2]. Activation of peroxisome proliferator-activated receptor-gamma reverses squamous metaplasia and induces transitional differentiation in normal human urothelial cells. Am J Pathol. 2004 May;164(5):1789-98. |
Solubility Data
| Solubility (In Vitro) |
DMSO : ~40 mg/mL (~90.99 mM) Ethanol : ~4.4 mg/mL (~10.01 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (5.69 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 (5.69 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 | 2.2748 mL | 11.3742 mL | 22.7485 mL | |
| 5 mM | 0.4550 mL | 2.2748 mL | 4.5497 mL | |
| 10 mM | 0.2275 mL | 1.1374 mL | 2.2748 mL |