Physicochemical Properties
| Molecular Formula | C32H41F3N2O8 |
| Molecular Weight | 638.671760320663 |
| Exact Mass | 638.281 |
| CAS # | 2378802-47-0 |
| Related CAS # | SLF;195513-96-3 |
| Appearance | Light brown to brown solid powder |
| SMILES | C(F)(F)(F)C(=O)O.C(N1CCCC[C@H]1C(=O)O[C@@H](C1C=CC=C(N)C=1)CCC1C=CC(OC)=C(OC)C=1)(=O)C(=O)C(C)(C)CC |
| InChi Key | HKRBJXCFMLSYKV-KZDWWKKTSA-N |
| InChi Code | InChI=1S/C30H40N2O6.C2HF3O2/c1-6-30(2,3)27(33)28(34)32-17-8-7-12-23(32)29(35)38-24(21-10-9-11-22(31)19-21)15-13-20-14-16-25(36-4)26(18-20)37-5;3-2(4,5)1(6)7/h9-11,14,16,18-19,23-24H,6-8,12-13,15,17,31H2,1-5H3;(H,6,7)/t23-,24+;/m0./s1 |
| Chemical Name | [(1R)-1-(3-aminophenyl)-3-(3,4-dimethoxyphenyl)propyl] (2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carboxylate;2,2,2-trifluoroacetic 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 and light. |
| 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 | Three segments (KB02, KB03, and KB05) show significant cysteine coverage with SLF ligands in the human proteome, when fused together, covering two distinct electrophilic groups (acrylamide and chloroacetamide). This ligand is reactive and specifically binds to FKBP12, a cytosolic prolyl isomerase that is widely employed in research on the degradation of proteins induced by ligands [3]. |
| References |
[1]. FKBP Ligands-Where We Are and Where to Go? Front Pharmacol. 2018 Dec 5;9:1425. [2]. Creating diverse target-binding surfaces on FKBP12: synthesis and evaluation of a rapamycin analogue library. ACS Comb Sci. 2011 Sep 12;13(5):486-95. [3]. Electrophilic PROTACs that degrade nuclear proteins by engaging DCAF16. Nat Chem Biol. 2019 Jul;15(7):737-746. |
Solubility Data
| Solubility (In Vitro) | DMSO : 100 mg/mL (156.58 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 5 mg/mL (7.83 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. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 1.5658 mL | 7.8288 mL | 15.6575 mL | |
| 5 mM | 0.3132 mL | 1.5658 mL | 3.1315 mL | |
| 10 mM | 0.1566 mL | 0.7829 mL | 1.5658 mL |