Physicochemical Properties
| Molecular Formula | C34H44N2O9 |
| Molecular Weight | 624.7212 |
| Exact Mass | 624.304 |
| CAS # | 1092369-24-8 |
| PubChem CID | 121427834 |
| Appearance | Off-white to light yellow solid powder |
| LogP | 4.6 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 16 |
| Heavy Atom Count | 45 |
| Complexity | 1030 |
| Defined Atom Stereocenter Count | 2 |
| SMILES | O([C@@]([H])(C1C([H])=C([H])C([H])=C(C=1[H])N([H])C(C([H])([H])C([H])([H])C(=O)O[H])=O)C([H])([H])C([H])([H])C1C([H])=C([H])C(=C(C=1[H])OC([H])([H])[H])OC([H])([H])[H])C([C@]1([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])N1C(C(C(C([H])([H])[H])(C([H])([H])[H])C([H])([H])C([H])([H])[H])=O)=O)=O |
| InChi Key | FTAKPNRZIJEFIG-IZZNHLLZSA-N |
| InChi Code | InChI=1S/C34H44N2O9/c1-6-34(2,3)31(40)32(41)36-19-8-7-12-25(36)33(42)45-26(15-13-22-14-16-27(43-4)28(20-22)44-5)23-10-9-11-24(21-23)35-29(37)17-18-30(38)39/h9-11,14,16,20-21,25-26H,6-8,12-13,15,17-19H2,1-5H3,(H,35,37)(H,38,39)/t25-,26+/m0/s1 |
| Chemical Name | 4-[3-[(1R)-3-(3,4-dimethoxyphenyl)-1-[(2S)-1-(3,3-dimethyl-2-oxopentanoyl)piperidine-2-carbonyl]oxypropyl]anilino]-4-oxobutanoic 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 |
| 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 | SLF-amido-C2-COOH (PROTAC FKBP12 binding moiety 1) is a synthetic ligand of FKBP (SLF). SLF contains only half of FK506 and has a much lower affinity for FKBP12 [1]. |
| References |
[1]. Selective Targeting of Cells via Bispecific Molecules That Exploit Coexpression of TwoIntracellular Proteins. ACS Chem Biol. 2015 Nov 20;10(11):2441-7. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~160.07 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (4.00 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 2: 2.5 mg/mL (4.00 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 25.0 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: ≥ 2.5 mg/mL (4.00 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 | 1.6007 mL | 8.0036 mL | 16.0072 mL | |
| 5 mM | 0.3201 mL | 1.6007 mL | 3.2014 mL | |
| 10 mM | 0.1601 mL | 0.8004 mL | 1.6007 mL |