Physicochemical Properties
| Molecular Formula | C₃₈H₅₁N₇O₉SMOLECULARWEIGHT |
| Molecular Weight | 781.9180 |
| Exact Mass | 781.346 |
| CAS # | 1192802-98-4 |
| PubChem CID | 91757771 |
| Appearance | Light yellow to light brown solid powder |
| LogP | 4 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 12 |
| Rotatable Bond Count | 28 |
| Heavy Atom Count | 55 |
| Complexity | 1270 |
| Defined Atom Stereocenter Count | 3 |
| SMILES | C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCOCCNC(=O)COC3=CC=CC(=C3)C(C(=O)C4=CC=CC=C4)OC(=O)CCCCCN=[N+]=[N-])NC(=O)N2 |
| InChi Key | JHYKDGNZEADRIH-ZPIGJYFOSA-N |
| InChi Code | InChI=1S/C38H51N7O9S/c39-45-42-17-8-2-5-16-34(48)54-37(36(49)27-10-3-1-4-11-27)28-12-9-13-29(24-28)53-25-33(47)41-19-21-52-23-22-51-20-18-40-32(46)15-7-6-14-31-35-30(26-55-31)43-38(50)44-35/h1,3-4,9-13,24,30-31,35,37H,2,5-8,14-23,25-26H2,(H,40,46)(H,41,47)(H2,43,44,50)/t30-,31-,35-,37?/m0/s1 |
| Chemical Name | [1-[3-[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]ethylamino]-2-oxoethoxy]phenyl]-2-oxo-2-phenylethyl] 6-azidohexanoate |
| 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 (~127.89 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (3.20 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 (3.20 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 (3.20 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 | 1.2789 mL | 6.3945 mL | 12.7890 mL | |
| 5 mM | 0.2558 mL | 1.2789 mL | 2.5578 mL | |
| 10 mM | 0.1279 mL | 0.6395 mL | 1.2789 mL |