Physicochemical Properties
| Molecular Formula | C63H79N5O19 |
| Molecular Weight | 1210.32347893715 |
| Exact Mass | 1209.536 |
| CAS # | 2064175-32-0 |
| PubChem CID | 131954816 |
| Appearance | White to off-white solid powder |
| LogP | 5.5 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 19 |
| Rotatable Bond Count | 36 |
| Heavy Atom Count | 87 |
| Complexity | 2200 |
| Defined Atom Stereocenter Count | 3 |
| SMILES | O([C@@H](C1=CC=CC=C1OCC(NCCCOCCOCCOCCCNC(COC1=CC=CC2=C1C(N(C2=O)C1C(NC(CC1)=O)=O)=O)=O)=O)CCC1C=CC(=C(C=1)OC)OC)C([C@@H]1CCCCN1C([C@H](C1C=C(C(=C(C=1)OC)OC)OC)CC)=O)=O |
| InChi Key | IFCAWDLUIZXIPI-FJDAOBEISA-N |
| InChi Code | InChI=1S/C63H79N5O19/c1-7-42(41-36-52(79-4)58(81-6)53(37-41)80-5)60(73)67-28-11-10-17-46(67)63(76)87-48(23-20-40-21-24-49(77-2)51(35-40)78-3)43-15-8-9-18-47(43)85-38-55(70)64-26-13-29-82-31-33-84-34-32-83-30-14-27-65-56(71)39-86-50-19-12-16-44-57(50)62(75)68(61(44)74)45-22-25-54(69)66-59(45)72/h8-9,12,15-16,18-19,21,24,35-37,42,45-46,48H,7,10-11,13-14,17,20,22-23,25-34,38-39H2,1-6H3,(H,64,70)(H,65,71)(H,66,69,72)/t42-,45?,46-,48+/m0/s1 |
| Chemical Name | [(1R)-3-(3,4-dimethoxyphenyl)-1-[2-[2-[3-[2-[2-[3-[[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyacetyl]amino]propoxy]ethoxy]ethoxy]propylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate |
| 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, avoid exposure to moisture. |
| 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
| References |
[1]. The dTAG system for immediate and target-specific protein degradation. Nat Chem Biol. 2018 May;14(5):431-441. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~150 mg/mL (~123.93 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 3.75 mg/mL (3.10 mM) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution; with sonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 37.5 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: 3.75 mg/mL (3.10 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 37.5 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: ≥ 3.75 mg/mL (3.10 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 37.5 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 | 0.8262 mL | 4.1311 mL | 8.2623 mL | |
| 5 mM | 0.1652 mL | 0.8262 mL | 1.6525 mL | |
| 10 mM | 0.0826 mL | 0.4131 mL | 0.8262 mL |