Physicochemical Properties
| Molecular Formula | C68H90N6O17S |
| Molecular Weight | 1295.53721857071 |
| Exact Mass | 1294.608 |
| CAS # | 2079056-43-0 |
| PubChem CID | 154805961 |
| Appearance | Off-white to light yellow solid powder |
| LogP | 7.7 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 19 |
| Rotatable Bond Count | 36 |
| Heavy Atom Count | 92 |
| Complexity | 2250 |
| Defined Atom Stereocenter Count | 6 |
| SMILES | S1C=NC(C)=C1C1C=CC(=CC=1)CNC([C@@H]1C[C@H](CN1C([C@H](C(C)(C)C)NC(COCCOCCOCCNC(COC1=CC=CC(=C1)C(CCC1C=CC(=C(C=1)OC)OC)OC([C@@H]1CCCCN1C([C@H](C1C=C(C(=C(C=1)OC)OC)OC)CC)=O)=O)=O)=O)=O)O)=O |
| InChi Key | CCQROXFLIRBPGZ-UKYCKITISA-N |
| InChi Code | InChI=1S/C68H90N6O17S/c1-11-51(48-35-57(84-8)61(86-10)58(36-48)85-9)65(79)73-27-13-12-17-52(73)67(81)91-54(24-20-44-21-25-55(82-6)56(33-44)83-7)47-15-14-16-50(34-47)90-41-59(76)69-26-28-87-29-30-88-31-32-89-40-60(77)72-63(68(3,4)5)66(80)74-39-49(75)37-53(74)64(78)70-38-45-18-22-46(23-19-45)62-43(2)71-42-92-62/h14-16,18-19,21-23,25,33-36,42,49,51-54,63,75H,11-13,17,20,24,26-32,37-41H2,1-10H3,(H,69,76)(H,70,78)(H,72,77)/t49-,51+,52+,53+,54-,63-/m1/s1 |
| Chemical Name | [(1R)-3-(3,4-dimethoxyphenyl)-1-[3-[2-[2-[2-[2-[2-[[(2S)-1-[(2S,4R)-4-hydroxy-2-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methylcarbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]amino]-2-oxoethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethoxy]phenyl]propyl] (2S)-1-[(2S)-2-(3,4,5-trimethoxyphenyl)butanoyl]piperidine-2-carboxylate |
| Synonyms | PROTAC FKBP Degrader3; PROTAC FKBP Degrader 3 |
| 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
| ln Vitro | The PROTAC treatment time course showed a significant increase in EGFP-FKBP polyubiquitination after treatment of VHL with 250 nM PROTAC FKBP Degrader-3 (Compound 10) within the first hour. After recruitment of endogenous VHL by PROTAC FKBP Degrader-3 (compound 10), only one EGFP background lysine (Lys158) was found to be ubiquitinated [1]. |
| References |
[1]. Assessing Different E3 Ligases for Small Molecule Induced Protein Ubiquitination and Degradation. ACS Chem Biol. 2017 Oct 20;12(10):2570-2578. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~25 mg/mL (~19.30 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 5 mg/mL (3.86 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 sonication. 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 2: ≥ 2.5 mg/mL (1.93 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 3: ≥ 2.5 mg/mL (1.93 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 | 0.7719 mL | 3.8594 mL | 7.7188 mL | |
| 5 mM | 0.1544 mL | 0.7719 mL | 1.5438 mL | |
| 10 mM | 0.0772 mL | 0.3859 mL | 0.7719 mL |