Physicochemical Properties
| Molecular Formula | C48H50N4O8 |
| Molecular Weight | 810.932612895966 |
| Exact Mass | 810.362 |
| CAS # | 2182601-68-7 |
| PubChem CID | 129627656 |
| Appearance | White to yellow solid powder |
| LogP | 3.3 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 8 |
| Rotatable Bond Count | 21 |
| Heavy Atom Count | 60 |
| Complexity | 1420 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | O=C(CCNC(CCOCCOCCOCCOCCC(NCCC(N1C2C=CC=CC=2C#CC2C=CC=CC=2C1)=O)=O)=O)N1C2C=CC=CC=2C#CC2C=CC=CC=2C1 |
| InChi Key | YCDMQCKYINAWGI-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C48H50N4O8/c53-45(49-25-21-47(55)51-35-41-13-3-1-9-37(41)17-19-39-11-5-7-15-43(39)51)23-27-57-29-31-59-33-34-60-32-30-58-28-24-46(54)50-26-22-48(56)52-36-42-14-4-2-10-38(42)18-20-40-12-6-8-16-44(40)52/h1-16H,21-36H2,(H,49,53)(H,50,54) |
| Chemical Name | N-[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]-3-[2-[2-[2-[3-[[3-(2-azatricyclo[10.4.0.04,9]hexadeca-1(16),4,6,8,12,14-hexaen-10-yn-2-yl)-3-oxopropyl]amino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanamide |
| 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 | Two distinct ligands, one for the E3 ubiquitin ligase and the other for the target protein, are present in PROTAC and are joined by a linker. PROTAC targets and selectively degrades target proteins by means of the intracellular ubiquitin-proteasome system. An ADC cytotoxin is connected to an antibody by use of an ADC linker to form an ADC. |
| References |
[1]. Engineered O-glycosylation in recombinant polypeptides via heterologous glycosylation sites. WO2019122234A1. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~123.32 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (3.08 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 (3.08 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 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 (3.08 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 | 1.2332 mL | 6.1658 mL | 12.3315 mL | |
| 5 mM | 0.2466 mL | 1.2332 mL | 2.4663 mL | |
| 10 mM | 0.1233 mL | 0.6166 mL | 1.2332 mL |