Physicochemical Properties
| Molecular Formula | C27H49N7O7S |
| Molecular Weight | 615.7857 |
| Exact Mass | 615.341 |
| CAS # | 1006592-62-6 |
| PubChem CID | 122402999 |
| Appearance | White to light yellow solid powder |
| LogP | 1.1 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 27 |
| Heavy Atom Count | 42 |
| Complexity | 820 |
| Defined Atom Stereocenter Count | 3 |
| SMILES | S1C([H])([H])[C@@]2([H])[C@@]([H])([C@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C(N([H])C([H])([H])C([H])([H])OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])OC([H])([H])C([H])([H])C(N([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N=[N+]=[N-])=O)=O)N([H])C(N2[H])=O |
| InChi Key | VMDHUTMCBPLPBZ-FXSPECFOSA-N |
| InChi Code | InChI=1S/C27H49N7O7S/c28-34-31-11-6-2-1-5-10-29-25(36)9-13-38-15-17-40-19-20-41-18-16-39-14-12-30-24(35)8-4-3-7-23-26-22(21-42-23)32-27(37)33-26/h22-23,26H,1-21H2,(H,29,36)(H,30,35)(H2,32,33,37)/t22-,23-,26-/m0/s1 |
| Chemical Name | 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]-N-[2-[2-[2-[2-[3-(6-azidohexylamino)-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethyl]pentanamide |
| Synonyms | BiotinPEG4AmideC6Azide; Biotin PEG4 Amide C6 Azide |
| 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 (e.g. under nitrogen), avoid exposure to moisture and light. |
| 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 (~162.39 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (4.06 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 (4.06 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 (4.06 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 | 1.6239 mL | 8.1197 mL | 16.2393 mL | |
| 5 mM | 0.3248 mL | 1.6239 mL | 3.2479 mL | |
| 10 mM | 0.1624 mL | 0.8120 mL | 1.6239 mL |