Physicochemical Properties
| Molecular Formula | C25H28N4S |
| Molecular Weight | 416.581624031067 |
| Exact Mass | 416.203 |
| Elemental Analysis | C, 72.08; H, 6.78; N, 13.45; S, 7.70 |
| CAS # | 136609-26-2 |
| PubChem CID | 9844830 |
| Appearance | Off-white to brown solid powder |
| Density | 1.2±0.1 g/cm3 |
| Boiling Point | 605.9±57.0 °C at 760 mmHg |
| Flash Point | 320.2±32.1 °C |
| Vapour Pressure | 0.0±1.7 mmHg at 25°C |
| Index of Refraction | 1.634 |
| LogP | 5.94 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 9 |
| Heavy Atom Count | 30 |
| Complexity | 492 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | CC1=CC(C)=NN1CCCCCSC2=NC(C3=CC=CC=C3)=C(C4=CC=CC=C4)N2 |
| InChi Key | UUPITLNVYVCTFW-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C25H28N4S/c1-19-18-20(2)29(28-19)16-10-5-11-17-30-25-26-23(21-12-6-3-7-13-21)24(27-25)22-14-8-4-9-15-22/h3-4,6-9,12-15,18H,5,10-11,16-17H2,1-2H3,(H,26,27) |
| Chemical Name | 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-3,5-dimethylpyrazole |
| Synonyms | RP 70676; RP70676; RP-70676 |
| 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 | It has been demonstrated that RP 70676 is a potent inhibitor of ACAT derived from numerous tissues and species, including humans. Its potency against rabbit arterial ACAT is demonstrated by its IC50 of 40 nM. The average IC50 in human liver tissue was 44 nM, with IC50 values ranging from 21 nM for ACAT in hamster liver to 108 nM for the intestinal enzyme in rabbits fed cholesterol. The compound's half-life in whole-cell P388D murine macrophages is 540 nM. |
| ln Vivo | In NZW rabbits, RP 70676 (10 mg/kg, orally) is well absorbed at plasma levels [1]. |
| References |
[1]. RP 70676: A potent systematically available inhibitor of acyl-CoA:cholesterol O-acyl transferase (ACAT). Bioorganic & Medicinal Chemistry Letters Volume 2, Issue 5, 1992, Pages 375-380. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~125 mg/mL (~300.06 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (4.99 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 20.8 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: 2.08 mg/mL (4.99 mM) 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; with ultrasonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.8 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: ≥ 2.08 mg/mL (4.99 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 20.8 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 | 2.4005 mL | 12.0025 mL | 24.0050 mL | |
| 5 mM | 0.4801 mL | 2.4005 mL | 4.8010 mL | |
| 10 mM | 0.2400 mL | 1.2002 mL | 2.4005 mL |