Physicochemical Properties
| Molecular Formula | C34H27NO5S2 |
| Molecular Weight | 593.71 |
| Exact Mass | 593.133 |
| CAS # | 2595314-46-6 |
| PubChem CID | 138805616 |
| Appearance | Off-white to light yellow solid powder |
| LogP | 6.5 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 7 |
| Heavy Atom Count | 42 |
| Complexity | 1060 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | CC1C=CC(=CC=1)CNC(=O)C1SC2C3C(=CC(=CC=3)C3C=CC=CC=3C(=O)C3C=CC(=CC=3)OC)S(CC=2C=1)(=O)=O |
| InChi Key | DQVRUUKJUZNKSW-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C34H27NO5S2/c1-21-7-9-22(10-8-21)19-35-34(37)30-17-25-20-42(38,39)31-18-24(13-16-29(31)33(25)41-30)27-5-3-4-6-28(27)32(36)23-11-14-26(40-2)15-12-23/h3-18H,19-20H2,1-2H3,(H,35,37) |
| Chemical Name | 7-[2-(4-methoxybenzoyl)phenyl]-N-[(4-methylphenyl)methyl]-5,5-dioxo-4H-thieno[3,2-c]thiochromene-2-carboxamide |
| 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 | Treatment with WEHI-9625 (0-10 μM; Mcl1/Bax/ MEFs cells) potently prevents the loss of mitochondrial membrane potential in Bax/ cells produced by BIM BH3, but not in Bak/ cells. This treatment may also reduce cell death caused by BAK[1]. |
| ln Vivo | WEHI-9625 reveals that preventing cell blockage at an early stage is both advantageous and pharmacologically tractable [1]. |
| Cell Assay |
Cell viability assay [1] Cell Types: Mcl1−/−Bax−/− MEFs pretreated with ABT-737 Cell Tested Concentrations: 0-10 μM Incubation Duration: Inhibition of BIM BH3-induced loss of mitochondrial membrane potential in cells [1] . Experimental Results: Cell death can be prevented. |
| References |
[1]. A small molecule interacts with VDAC2 to block mouse BAK-driven apoptosis. Nat Chem Biol. 2019 Oct 7. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~168.43 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 2.5 mg/mL (4.21 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 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 (4.21 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 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. Solubility in Formulation 3: ≥ 2.5 mg/mL (4.21 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 | 1.6843 mL | 8.4216 mL | 16.8432 mL | |
| 5 mM | 0.3369 mL | 1.6843 mL | 3.3686 mL | |
| 10 mM | 0.1684 mL | 0.8422 mL | 1.6843 mL |