Physicochemical Properties
| Molecular Weight | 649.687569856644 |
| Exact Mass | 649.263 |
| CAS # | 1427004-19-0 |
| PubChem CID | 77078155 |
| Appearance | Light yellow to brown viscous liquid |
| Density | 1.3±0.1 g/cm3 |
| Index of Refraction | 1.608 |
| LogP | 0.56 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 10 |
| Rotatable Bond Count | 20 |
| Heavy Atom Count | 47 |
| Complexity | 1120 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | O=C(CCC(NCCOCCOCCOCCOCCC(=O)ON1C(CCC1=O)=O)=O)N1C2C=CC=CC=2C#CC2C=CC=CC=2C1 |
| InChi Key | RRCXYKNJTKJNTD-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C34H39N3O10/c38-30(11-12-31(39)36-25-28-7-2-1-5-26(28)9-10-27-6-3-4-8-29(27)36)35-16-18-44-20-22-46-24-23-45-21-19-43-17-15-34(42)47-37-32(40)13-14-33(37)41/h1-8H,11-25H2,(H,35,38) |
| Chemical Name | (2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[4-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-4-oxobutanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate |
| 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]. 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 : ~83.33 mg/mL (~128.26 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 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 20.8 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: 2.08 mg/mL (3.20 mM) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), suspension solution; with ultrasonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 20.8 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: ≥ 2.08 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 20.8 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 | 1.5392 mL | 7.6960 mL | 15.3920 mL | |
| 5 mM | 0.3078 mL | 1.5392 mL | 3.0784 mL | |
| 10 mM | 0.1539 mL | 0.7696 mL | 1.5392 mL |