Physicochemical Properties
| Molecular Formula | C24H21F3N2O4S |
| Molecular Weight | 490.494755506516 |
| Exact Mass | 490.117 |
| CAS # | 1996629-79-8 |
| PubChem CID | 122508151 |
| Appearance | White to off-white solid powder |
| LogP | 3.7 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 6 |
| Heavy Atom Count | 34 |
| Complexity | 940 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | S(C1C=CC(N(CC(C2C=CC(=CC=2)C2C=CC=C(C(F)(F)F)C=2)=O)C=1)=O)(N1CCCC1)(=O)=O |
| InChi Key | ZMPDEBWNVHAKBB-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C24H21F3N2O4S/c25-24(26,27)20-5-3-4-19(14-20)17-6-8-18(9-7-17)22(30)16-28-15-21(10-11-23(28)31)34(32,33)29-12-1-2-13-29/h3-11,14-15H,1-2,12-13,16H2 |
| Chemical Name | 1-[2-oxo-2-[4-[3-(trifluoromethyl)phenyl]phenyl]ethyl]-5-pyrrolidin-1-ylsulfonylpyridin-2-one |
| 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 | IC50: 8.4 μM (DOCK1); Kd: 7.1 μM (DOCK1 DHR-2 domain)[1] |
| ln Vitro | Treatment with TBOPP (12.5 μM; 3 days; 3LL cells) inhibits invasion, macropinocytosis, and survival of DOCK1 under glutamine deprivation conditions without affecting the biological activities of the closely related proteins DOCK2 and DOCK5 [1]. |
| ln Vivo | In vivo cancer cell metastasis is effectively inhibited by TBOPP (0.67 mg/mouse; given on days 0, 1, 3, and 5; 2 weeks; C57BL/6 mice) treatment, and the number of spleen lymphocytes in TBOPP-treated and untreated mice does not vary[1]. There was also no change in weight. |
| Cell Assay |
Cell Viability Assay[1] Cell Types: 3LL cells Tested Concentrations: 12.5 µM Incubation Duration: 3 days Experimental Results: Inhibited cell viability. |
| Animal Protocol |
Animal/Disease Models: C57BL/6 mice (6- to 8weeks old) with ex-3LL cells[1] Doses: 0.67 mg per mouse Route of Administration: Administered on days 0, 1, 3, and 5; for 2 weeks Experimental Results: The lung metastasis was Dramatically suppressed. |
| References |
[1]. Targeting Ras-Driven Cancer Cell Survival and Invasion through Selective Inhibition of DOCK1. Cell Rep. 2017 May 2;19(5):969-980. |
Solubility Data
| Solubility (In Vitro) | DMSO: 100 mg/mL (203.88 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (4.24 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 (4.24 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 | 2.0388 mL | 10.1939 mL | 20.3878 mL | |
| 5 mM | 0.4078 mL | 2.0388 mL | 4.0776 mL | |
| 10 mM | 0.2039 mL | 1.0194 mL | 2.0388 mL |