Physicochemical Properties
| Molecular Formula | C22H20FN5O |
| Molecular Weight | 389.43 |
| Exact Mass | 389.165 |
| CAS # | 1430056-54-4 |
| PubChem CID | 89499684 |
| Appearance | Yellow to brown solid powder |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 662.5±55.0 °C at 760 mmHg |
| Flash Point | 354.5±31.5 °C |
| Vapour Pressure | 0.0±2.0 mmHg at 25°C |
| Index of Refraction | 1.671 |
| LogP | 1.38 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 5 |
| Heavy Atom Count | 29 |
| Complexity | 650 |
| Defined Atom Stereocenter Count | 1 |
| SMILES | CN1C(=C(C=N1)C#N)C2=CC3=C(C=C2)C(=O)N(C3)[C@@H](CC4=CC(=CC=C4)F)CN |
| InChi Key | QXRHOURHCGFDIM-IBGZPJMESA-N |
| InChi Code | InChI=1S/C22H20FN5O/c1-27-21(17(10-24)12-26-27)15-5-6-20-16(9-15)13-28(22(20)29)19(11-25)8-14-3-2-4-18(23)7-14/h2-7,9,12,19H,8,11,13,25H2,1H3/t19-/m0/s1 |
| Chemical Name | 5-[2-[(2S)-1-amino-3-(3-fluorophenyl)propan-2-yl]-1-oxo-3H-isoindol-5-yl]-1-methylpyrazole-4-carbonitrile |
| 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
| Targets | Akt1 Akt2 Akt3 |
| ln Vitro | In cell signaling, Akt functions as a key node after growth factors, cytokines, and other cellular stimuli. Type-2 diabetes and cancer are two examples of complicated disorders whose pathophysiological characteristics are caused by aberrant loss or gain of Akt activation[2]. |
| References |
[1]. Isoindolinone and pyrrolopyridinone derivatives as akt inhibitors. WO2013056015A1. [2]. AKT/PKB signaling: navigating downstream. Cell. 2007;129(7):1261-1274. |
Solubility Data
| Solubility (In Vitro) | DMSO: 125 mg/mL (320.98 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (5.34 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 (5.34 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 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 (5.34 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 | 2.5679 mL | 12.8393 mL | 25.6786 mL | |
| 5 mM | 0.5136 mL | 2.5679 mL | 5.1357 mL | |
| 10 mM | 0.2568 mL | 1.2839 mL | 2.5679 mL |