Physicochemical Properties
| Molecular Formula | C20H13N3 |
| Molecular Weight | 295.337323904037 |
| Exact Mass | 295.11 |
| CAS # | 2055405-95-1 |
| PubChem CID | 124124841 |
| Appearance | Light yellow to yellow solid powder |
| LogP | 4 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Heavy Atom Count | 23 |
| Complexity | 502 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | C1=CC=C2C(=C1)C(=CN2)/C(=C/C3=CC=CC4=C3C=CN=C4)/C#N |
| InChi Key | GWWKEWLUVHLNEX-MHWRWJLKSA-N |
| InChi Code | InChI=1S/C20H13N3/c21-11-16(19-13-23-20-7-2-1-6-18(19)20)10-14-4-3-5-15-12-22-9-8-17(14)15/h1-10,12-13,23H/b16-10+ |
| Chemical Name | (Z)-2-(1H-indol-3-yl)-3-isoquinolin-5-ylprop-2-enenitrile |
| Synonyms | PIP4KINa131; PIP4K IN a131 |
| 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: This product is not stable in solution, please use freshly prepared working solution for optimal results. |
| 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 | PIP4K-IN-a131 (0-100 μM; 72) is a strong, powerful antiproliferative drug that significantly inhibits the growth of cancer cells by destroying free radicals [1]. PIP4K-IN-a131 has two inhibitory mechanisms that work together to eradicate cancer cells. PIP4K-IN-a131 has an inhibitory effect on the reflected chemicals, but solely on PI3K/Akt/mTOR staining in normal BJ cells [1]. The fluorescence of PIK3IP1 does not control the inhibition of PIP4K by PIP4K-IN-a131 [1]. In the G1/S phase of the cell cycle, up-regulation causes cells to undergo normal apoptosis by inhibiting the PI3K/Akt/mTOR signaling balance [1]. |
| Cell Assay |
Cell Proliferation Assay[1] Cell Types: Normal and transformed BJ cells Tested Concentrations: 0-100 μM (MTT assay) Incubation Duration: 72 hrs (hours) Experimental Results: Selective killing of cancer cells. RT-PCR[1] Cell Types: BJ cells Tested Concentrations: 5 µM Incubation Duration: 24 hrs (hours) Experimental Results: Induced up-regulation of PIK3IP1 mRNA levels. |
| References | [1]. Mayumi Kitagawa, et al. Dual Blockade of the Lipid Kinase PIP4Ks and Mitotic Pathways Leads to Cancer-Selective Lethality. Nat Commun. 2017 Dec 19;8(1):2200. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~62.5 mg/mL (~211.62 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 2.08 mg/mL (7.04 mM) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), suspension solution; with sonication. 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 (7.04 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 3.3859 mL | 16.9296 mL | 33.8593 mL | |
| 5 mM | 0.6772 mL | 3.3859 mL | 6.7719 mL | |
| 10 mM | 0.3386 mL | 1.6930 mL | 3.3859 mL |