Physicochemical Properties
| Molecular Formula | C31H29N7O2 |
| Molecular Weight | 531.607665777206 |
| Exact Mass | 531.238 |
| CAS # | 2058075-45-7 |
| PubChem CID | 134451950 |
| Appearance | Light yellow to yellow solid powder |
| LogP | 4.2 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 9 |
| Heavy Atom Count | 40 |
| Complexity | 859 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | O=C(C1C=CC(=CC=1)NC(/C=C/CN(C)C)=O)NC1=CC=CC(=C1)NC1=CC(C2=CNC3C=CC=CC2=3)=NC=N1 |
| InChi Key | MJJJRRMQCUUKEO-IZZDOVSWSA-N |
| InChi Code | InChI=1S/C31H29N7O2/c1-38(2)16-6-11-30(39)36-22-14-12-21(13-15-22)31(40)37-24-8-5-7-23(17-24)35-29-18-28(33-20-34-29)26-19-32-27-10-4-3-9-25(26)27/h3-15,17-20,32H,16H2,1-2H3,(H,36,39)(H,37,40)(H,33,34,35)/b11-6+ |
| Chemical Name | 4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[3-[[6-(1H-indol-3-yl)pyrimidin-4-yl]amino]phenyl]benzamide |
| Synonyms | THZP12; THZ P1 2 |
| 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 requires protection from light (avoid light exposure) during transportation and storage. |
| 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 | At a dose of 0.7 μM, THZ-P1-2 (0.2-11.4 μM) suppresses PI-4, 5-P2 of PI5P4Kα and PI5P4Kγ by around 75%, and PI5P4Kβ by roughly 50% [1]. With IC50 values in the low micromolar range, -P1-2 (10 nM-100 μM; 72 hours) has regulated antiproliferative action in all six AML/ALL cell lines [1]. |
| Cell Assay |
Cell Proliferation Assay[1] Cell Types: THP1, SEMK2, OCI/AML-2, HL60, SKM1, NOMO1 Cell Tested Concentrations: 10-100000 nM Incubation Duration: 72 hrs (hours) Experimental Results: Shown in all six AML/ALL cell lines Exhibits anti-proliferative activity with IC50 values ranging from 0.87 to 3.95μM. |
| References |
[1]. Targeting the PI5P4K Lipid Kinase Family in Cancer Using Covalent Inhibitors. Cell Chem Biol. 2020;27(5):525‐537.e6. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~188.11 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 25 mg/mL (47.03 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 sonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 250.0 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. Solubility in Formulation 2: ≥ 2.5 mg/mL (4.70 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 3: ≥ 2.5 mg/mL (4.70 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 | 1.8811 mL | 9.4054 mL | 18.8108 mL | |
| 5 mM | 0.3762 mL | 1.8811 mL | 3.7622 mL | |
| 10 mM | 0.1881 mL | 0.9405 mL | 1.8811 mL |