Physicochemical Properties
| Molecular Formula | C₄₁H₇₂N₄O₁₈S |
| Molecular Weight | 941.09 |
| Exact Mass | 940.456 |
| CAS # | 1934296-88-4 |
| PubChem CID | 58481068 |
| Appearance | White to off-white oil |
| LogP | -2.7 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 19 |
| Rotatable Bond Count | 46 |
| Heavy Atom Count | 64 |
| Complexity | 1250 |
| Defined Atom Stereocenter Count | 3 |
| SMILES | C1CC(=O)N(C1=O)OC(=O)CCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCC[C@H]2[C@@H]3[C@H](CS2)NC(=O)N3 |
| InChi Key | WOLXSUFTTIRQOU-BVCQTOFBSA-N |
| InChi Code | InChI=1S/C41H72N4O18S/c46-36(4-2-1-3-35-40-34(33-64-35)43-41(50)44-40)42-8-10-52-12-14-54-16-18-56-20-22-58-24-26-60-28-30-62-32-31-61-29-27-59-25-23-57-21-19-55-17-15-53-13-11-51-9-7-39(49)63-45-37(47)5-6-38(45)48/h34-35,40H,1-33H2,(H,42,46)(H2,43,44,50)/t34-,35-,40-/m0/s1 |
| Chemical Name | (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoate |
| Synonyms | BiotinPEG12NHS ester; Biotin PEG12 NHS ester |
| 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 | 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]. An S, et al. 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 (~106.26 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (2.66 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 2: ≥ 2.5 mg/mL (2.66 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 | 1.0626 mL | 5.3130 mL | 10.6260 mL | |
| 5 mM | 0.2125 mL | 1.0626 mL | 2.1252 mL | |
| 10 mM | 0.1063 mL | 0.5313 mL | 1.0626 mL |