Physicochemical Properties
| Molecular Formula | C51H72N4O11 |
| Molecular Weight | 917.137595176697 |
| Exact Mass | 916.52 |
| CAS # | 1351169-27-1 |
| PubChem CID | 54764325 |
| Appearance | White to off-white solid powder |
| LogP | 7.261 |
| Hydrogen Bond Donor Count | 6 |
| Hydrogen Bond Acceptor Count | 12 |
| Rotatable Bond Count | 30 |
| Heavy Atom Count | 66 |
| Complexity | 1480 |
| Defined Atom Stereocenter Count | 3 |
| SMILES | CC(C)C[C@@H](C(=O)NCCOCCOCCOCC(=O)NCCCOC1=C(C=CC(=C1)/C=C/C(=O)C2=CC(=CC(=C2)C(C)(C)C)C(C)(C)C)C(=O)O)NC(=O)[C@H]([C@@H](CC3=CC=CC=C3)N)O |
| InChi Key | ZAOSGDCLGNWLSI-ACALULJJSA-N |
| InChi Code | InChI=1S/C51H72N4O11/c1-34(2)27-42(55-48(60)46(58)41(52)28-35-13-10-9-11-14-35)47(59)54-20-22-63-23-24-64-25-26-65-33-45(57)53-19-12-21-66-44-29-36(15-17-40(44)49(61)62)16-18-43(56)37-30-38(50(3,4)5)32-39(31-37)51(6,7)8/h9-11,13-18,29-32,34,41-42,46,58H,12,19-28,33,52H2,1-8H3,(H,53,57)(H,54,59)(H,55,60)(H,61,62)/b18-16+/t41-,42+,46+/m1/s1 |
| Chemical Name | 2-[3-[[2-[2-[2-[2-[[(2S)-2-[[(2S,3R)-3-amino-2-hydroxy-4-phenylbutanoyl]amino]-4-methylpentanoyl]amino]ethoxy]ethoxy]ethoxy]acetyl]amino]propoxy]-4-[(E)-3-(3,5-ditert-butylphenyl)-3-oxoprop-1-enyl]benzoic acid |
| 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]. Bivalent Ligands for Protein Degradation in Drug Discovery. Comput Struct Biotechnol J. 2019 Jan 25;17:160-176. |
Solubility Data
| Solubility (In Vitro) | DMSO : ≥ 80 mg/mL (~87.23 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2 mg/mL (2.18 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 20.0 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 mg/mL (2.18 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 20.0 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 mg/mL (2.18 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 20.0 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 | 1.0903 mL | 5.4517 mL | 10.9035 mL | |
| 5 mM | 0.2181 mL | 1.0903 mL | 2.1807 mL | |
| 10 mM | 0.1090 mL | 0.5452 mL | 1.0903 mL |