Physicochemical Properties
| Molecular Formula | C18H28N2O9 |
| Molecular Weight | 416.4229 |
| Exact Mass | 416.179 |
| CAS # | 1263045-16-4 |
| PubChem CID | 51340949 |
| Appearance | Off-white to yellow Solid-Liquid Mixture |
| LogP | -1.3 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 18 |
| Heavy Atom Count | 29 |
| Complexity | 548 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | O(C([H])([H])C([H])([H])OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])C(=O)O[H])C([H])([H])C([H])([H])N([H])C(C([H])([H])C([H])([H])N1C(C([H])=C([H])C1=O)=O)=O |
| InChi Key | IAJVEYLYYHOZEY-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C18H28N2O9/c21-15(3-6-20-16(22)1-2-17(20)23)19-5-8-27-10-12-29-14-13-28-11-9-26-7-4-18(24)25/h1-2H,3-14H2,(H,19,21)(H,24,25) |
| Chemical Name | 3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoic 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: 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 | 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. The intracellular ubiquitin-proteasome system is utilized by PROTACs to specifically destroy target proteins[1]. |
| References |
[1]. Small-molecule PROTACs: An emerging and promising approach for the development of targeted therapy drugs. EBioMedicine. 2018 Oct;36:553-562. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~240.14 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (6.00 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 (6.00 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. Solubility in Formulation 3: ≥ 2.5 mg/mL (6.00 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 | 2.4014 mL | 12.0071 mL | 24.0142 mL | |
| 5 mM | 0.4803 mL | 2.4014 mL | 4.8028 mL | |
| 10 mM | 0.2401 mL | 1.2007 mL | 2.4014 mL |