Physicochemical Properties
| Molecular Formula | C23H27F3N4O10 |
| Molecular Weight | 576.476496934891 |
| Exact Mass | 576.167 |
| CAS # | 1957235-75-4 |
| PubChem CID | 121439750 |
| Appearance | White to light yellow solid powder |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 14 |
| Rotatable Bond Count | 12 |
| Heavy Atom Count | 40 |
| Complexity | 844 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | FC(C(=O)O)(F)F.O=C1C(CCC(N1)=O)N1C(C2C=CC=C(C=2C1=O)OCC(NCCOCCOCCN)=O)=O |
| InChi Key | JQWXWSIQGKGHEB-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C21H26N4O8.C2HF3O2/c22-6-8-31-10-11-32-9-7-23-17(27)12-33-15-3-1-2-13-18(15)21(30)25(20(13)29)14-4-5-16(26)24-19(14)28;3-2(4,5)1(6)7/h1-3,14H,4-12,22H2,(H,23,27)(H,24,26,28);(H,6,7) |
| Chemical Name | N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetamide;2,2,2-trifluoroacetic acid |
| 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: Please store this product in a sealed and protected environment, avoid exposure to moisture. |
| 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 | One ligand is for an E3 ubiquitin ligase, and the other is for the target protein; these two ligands are joined by a linker to form PROTACs. PROTACs target and selectively degrade target proteins by taking advantage of the intracellular ubiquitin-proteasome system. |
| References |
[1]. ARYL SULFONOHYDRAZIDES. WO 2017/176958 A1. |
Solubility Data
| Solubility (In Vitro) |
H2O : ~150 mg/mL (~260.20 mM) DMSO : ~100 mg/mL (~173.47 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 2.5 mg/mL (4.34 mM) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear 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 (4.34 mM) 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; 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 (4.34 mM) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear 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. Solubility in Formulation 4: 100 mg/mL (173.47 mM) in PBS (add these co-solvents sequentially from left to right, and one by one), clear solution; with ultrasonication. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.7347 mL | 8.6733 mL | 17.3467 mL | |
| 5 mM | 0.3469 mL | 1.7347 mL | 3.4693 mL | |
| 10 mM | 0.1735 mL | 0.8673 mL | 1.7347 mL |