Physicochemical Properties
| Molecular Formula | C31H27BRFN5O3 |
| Molecular Weight | 616.48 |
| Exact Mass | 615.128 |
| CAS # | 2259620-80-7 |
| PubChem CID | 146047124 |
| Appearance | White to light yellow solid powder |
| LogP | 4 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 5 |
| Heavy Atom Count | 41 |
| Complexity | 990 |
| Defined Atom Stereocenter Count | 2 |
| SMILES | FC1C=CC([C@@H]2OCCN(C(=O)C3C(=CC4=C(C=3)N(C(C3C5=C(C=C(C=C5)C#N)N(CC)C=3)=N4)C)Br)[C@H]2CO)=CC=1 |
| InChi Key | YWMAQKQMUXYMAZ-FQLXRVMXSA-N |
| InChi Code | InChI=1S/C31H27BrFN5O3/c1-3-37-16-23(21-9-4-18(15-34)12-26(21)37)30-35-25-14-24(32)22(13-27(25)36(30)2)31(40)38-10-11-41-29(28(38)17-39)19-5-7-20(33)8-6-19/h4-9,12-14,16,28-29,39H,3,10-11,17H2,1-2H3/t28-,29-/m1/s1 |
| Chemical Name | 3-[5-bromo-6-[(2R,3R)-2-(4-fluorophenyl)-3-(hydroxymethyl)morpholine-4-carbonyl]-1-methylbenzimidazol-2-yl]-1-ethylindole-6-carbonitrile |
| Synonyms | PDE12IN1; PDE12 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 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
| ln Vitro | PDE12-IN-1 has a pIC50 of 6.7 and reduces the cytopathic effect of EMCV in HeLa Ohio cells. PDE12-IN-1 suppresses the proliferation of HeLa Ohio cells with a pIC50 of 5.7 in the absence of EMCV infection. It also inhibits the proliferation of HeLa and HeLaΔPDE12 cells with a pIC50 of 5.7. Finally, PDE12-IN-1 inhibits HRV infection with a pIC50 of 6.9[1]. |
| References |
[1]. The Role of Phosphodiesterase 12 (PDE12) as a Negative Regulator of the Innate Immune Response and the Discovery of Antiviral Inhibitors. J Biol Chem. 2015 Aug 7;290(32):19681-96. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~90 mg/mL (~145.99 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 4.75 mg/mL (7.71 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 47.5 mg/mL clear DMSO stock solution to 900 μL of corn oil and mix evenly. Solubility in Formulation 2: ≥ 4.5 mg/mL (7.30 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 45.0 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 3: 4.5 mg/mL (7.30 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 45.0 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.6221 mL | 8.1106 mL | 16.2211 mL | |
| 5 mM | 0.3244 mL | 1.6221 mL | 3.2442 mL | |
| 10 mM | 0.1622 mL | 0.8111 mL | 1.6221 mL |