Physicochemical Properties
| Molecular Formula | C18H13CLN2O2 |
| Molecular Weight | 324.761023283005 |
| Exact Mass | 324.066 |
| CAS # | 310460-39-0 |
| PubChem CID | 2248186 |
| Appearance | Brown to reddish brown solid powder |
| Density | 1.4±0.1 g/cm3 |
| Index of Refraction | 1.728 |
| LogP | 3.35 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Heavy Atom Count | 23 |
| Complexity | 523 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | C1=CC=C(C=C1)N2C(=O)/C(=C/C=C/C3=CC=CC=C3Cl)/C(=O)N2 |
| InChi Key | VVZJFICTTKPNCK-KVDBUQHUSA-N |
| InChi Code | InChI=1S/C18H13ClN2O2/c19-16-12-5-4-7-13(16)8-6-11-15-17(22)20-21(18(15)23)14-9-2-1-3-10-14/h1-12H,(H,20,22)/b8-6+,15-11+ |
| Chemical Name | (4E)-4-[(E)-3-(2-chlorophenyl)prop-2-enylidene]-1-phenylpyrazolidine-3,5-dione |
| 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 | CPYPP binds to the DOCK2 DHR-2 structure in a reversible way and suppresses its catalytic activity in vitro. When DOCK2 is treated with CPYPP, both chemokine receptors and receptor-mediated Rac activation are blocked, resulting in convergence of induction of Rac activation in HEK293T cells even when overexpressing DOCK2. Cells were treated with 100 μM CPYPP for 1 h before the experiment. This activation can be greatly decreased [1]. |
| ln Vivo | After 30 minutes, the Manhattan concentration of CPYPP was 2.4 μM when 2.5 mg/kg was injected intravenously. However, subjects received an intraperitoneal injection of 250 mg/kg of CPYPP, which resulted in Manhattan concentrations of 10.9 μM at one hour and 11.3 μM at thirty minutes [1]. By using a "knock-in" technique, adoptive transfer of mouse splenocytes produced endogenous DOCK2 as a fusion protein of green fluorescent protein (GFP). One hour before to adoptive transfer, an intraperitoneal injection of CPYPP (5 mg/mouse) lowers the percentage of migrating T cells by 25% relative to control levels [1]. |
| References |
[1]. Blockade of inflammatory responses by a small-molecule inhibitor of the Rac activator DOCK2. Chem Biol. 2012 Apr 20;19(4):488-97. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~25 mg/mL (~76.98 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (7.70 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 2: ≥ 2.5 mg/mL (7.70 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 25.0 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 | 3.0792 mL | 15.3960 mL | 30.7920 mL | |
| 5 mM | 0.6158 mL | 3.0792 mL | 6.1584 mL | |
| 10 mM | 0.3079 mL | 1.5396 mL | 3.0792 mL |