Physicochemical Properties
| Molecular Formula | C26H22N6O2 |
| Molecular Weight | 450.49 |
| Exact Mass | 450.18 |
| CAS # | 1825345-33-2 |
| PubChem CID | 92045137 |
| Appearance | White to yellow solid powder |
| LogP | 2.6 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 4 |
| Heavy Atom Count | 34 |
| Complexity | 842 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | C1=CC=NC(=C1C#N)N1CCN(CC1)C(=O)C1=CC=CC(CC2C3=C(C(NN=2)=O)C=CC=C3)=C1 |
| InChi Key | ZDDPBFWHZOJFHF-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C26H22N6O2/c27-17-20-7-4-10-28-24(20)31-11-13-32(14-12-31)26(34)19-6-3-5-18(15-19)16-23-21-8-1-2-9-22(21)25(33)30-29-23/h1-10,15H,11-14,16H2,(H,30,33) |
| Chemical Name | 2-[4-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]benzoyl]piperazin-1-yl]pyridine-3-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
| ln Vitro | In MDA-MB-468 cells, AZ9482 has an EC50 of 24 nM[1]. Treatment with AZ0108 causes CHK1 hyperphosphorylation and inhibits MARylation, which results in MPS formation and dysregulation of the cell cycle [1]. |
| ln Vivo | Additionally, AZ0108 shows in vivo toxicity, the molecular cause of which is still unknown, which restricts AZ0108's pharmacological assessment [1]. |
| Cell Assay |
Cell viability assay [1] Cell Types: MDA-MB-468 cells. Tested Concentrations: 0-10μM. Incubation Duration: 3 days. Experimental Results: EC50 is 24 nM. |
| References |
[1]. Structure-Guided Design and In-Cell Target Profiling of a Cell-Active Target Engagement Probe for PARP Inhibitors. ACS Chem Biol. 2020 Feb 21;15(2):325-333. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~125 mg/mL (~277.48 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 2.08 mg/mL (4.62 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 (4.62 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 (4.62 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 | 2.2198 mL | 11.0990 mL | 22.1981 mL | |
| 5 mM | 0.4440 mL | 2.2198 mL | 4.4396 mL | |
| 10 mM | 0.2220 mL | 1.1099 mL | 2.2198 mL |