Physicochemical Properties
| Molecular Formula | C53H72N8O13S |
| Molecular Weight | 1061.24959278107 |
| Exact Mass | 1060.493 |
| CAS # | 2358775-70-7 |
| PubChem CID | 138911387 |
| Appearance | Light yellow to yellow solid powder |
| LogP | 3.7 |
| Hydrogen Bond Donor Count | 6 |
| Hydrogen Bond Acceptor Count | 16 |
| Rotatable Bond Count | 31 |
| Heavy Atom Count | 75 |
| Complexity | 1920 |
| Defined Atom Stereocenter Count | 3 |
| SMILES | S1C=NC(C)=C1C1C=CC(=CC=1)CNC([C@@H]1C[C@H](CN1C([C@H](C(C)(C)C)NC(COCCCCCOCCOCCCCCOCC(NCCNC1=CC=CC2C(N(C(C=21)=O)C1C(NC(CC1)=O)=O)=O)=O)=O)=O)O)=O |
| InChi Key | PEZCAXDTKNFUCR-CTMFSBKBSA-N |
| InChi Code | InChI=1S/C53H72N8O13S/c1-34-46(75-33-57-34)36-16-14-35(15-17-36)29-56-48(66)41-28-37(62)30-60(41)52(70)47(53(2,3)4)58-44(65)32-74-25-10-6-8-23-72-27-26-71-22-7-5-9-24-73-31-43(64)55-21-20-54-39-13-11-12-38-45(39)51(69)61(50(38)68)40-18-19-42(63)59-49(40)67/h11-17,33,37,40-41,47,54,62H,5-10,18-32H2,1-4H3,(H,55,64)(H,56,66)(H,58,65)(H,59,63,67)/t37-,40?,41+,47-/m1/s1 |
| Chemical Name | (2S,4R)-1-[(2S)-2-[[2-[5-[2-[5-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethylamino]-2-oxoethoxy]pentoxy]ethoxy]pentoxy]acetyl]amino]-3,3-dimethylbutanoyl]-4-hydroxy-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide |
| 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. |
| 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]. Cereblon versus VHL: Hijacking E3 ligases against each other using PROTACs. Bioorg Med Chem. 2019 Jun 15;27(12):2466-2479. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~94.23 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 5 mg/mL (4.71 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 50.0 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: 5 mg/mL (4.71 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 50.0 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: ≥ 5 mg/mL (4.71 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 50.0 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 | 0.9423 mL | 4.7114 mL | 9.4229 mL | |
| 5 mM | 0.1885 mL | 0.9423 mL | 1.8846 mL | |
| 10 mM | 0.0942 mL | 0.4711 mL | 0.9423 mL |