Physicochemical Properties
| Molecular Formula | C33H39N3O5S2 |
| Molecular Weight | 621.8099 |
| Exact Mass | 621.233 |
| CAS # | 2093565-23-0 |
| PubChem CID | 138377547 |
| Appearance | Off-white to yellow solid powder |
| LogP | 5.9 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 6 |
| Heavy Atom Count | 43 |
| Complexity | 1220 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | S(C1C([H])=C([H])C2C3C([H])=C([H])C(=C([H])C=3/C(/C=2C=1[H])=N/O[H])S(N1C([H])([H])C([H])([H])N(C([H])(C([H])([H])[H])C2C([H])=C([H])C([H])=C([H])C=2[H])C([H])([H])C1([H])[H])(=O)=O)(C1([H])C([H])([H])C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C1([H])[H])(=O)=O |
| InChi Key | MYVLNSCWZUAUMQ-NWBJSICCSA-N |
| InChi Code | InChI=1S/C33H39N3O5S2/c1-23(24-7-5-4-6-8-24)35-17-19-36(20-18-35)43(40,41)27-10-12-29-28-11-9-26(21-30(28)32(34-37)31(29)22-27)42(38,39)25-13-15-33(2,3)16-14-25/h4-12,21-23,25,37H,13-20H2,1-3H3/b34-32+ |
| Chemical Name | (NE)-N-[2-(4,4-dimethylcyclohexyl)sulfonyl-7-[4-(1-phenylethyl)piperazin-1-yl]sulfonylfluoren-9-ylidene]hydroxylamine |
| 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 | The Hippo pathway network's transcriptional coactivators, YAP and TAZ, control cell division, migration, and apoptosis. The transcriptional coactivator with PDZ binding motif/Yes-associated protein transcriptional coactivator (TAZ/YAP) is inhibited by YAP/TAZ inhibitor-1. |
| References |
[1]. Tricyclic compounds. WO2017058716A1. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~62.5 mg/mL (~100.51 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (4.02 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 (4.02 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 (4.02 mM) in 10% DMSO + 90% Corn Oil (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 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 | 1.6082 mL | 8.0410 mL | 16.0821 mL | |
| 5 mM | 0.3216 mL | 1.6082 mL | 3.2164 mL | |
| 10 mM | 0.1608 mL | 0.8041 mL | 1.6082 mL |