Physicochemical Properties
| Molecular Formula | C52H61N9O9S2 |
| Molecular Weight | 1020.22564959526 |
| Exact Mass | 1019.403 |
| CAS # | 2230826-81-8 |
| PubChem CID | 135172387 |
| Appearance | White to light yellow solid powder |
| LogP | 7.7 |
| Hydrogen Bond Donor Count | 5 |
| Hydrogen Bond Acceptor Count | 14 |
| Rotatable Bond Count | 21 |
| Heavy Atom Count | 72 |
| Complexity | 1800 |
| 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(CCOCCOCCOC1C=CC2=C(C=1)SC1=NC(C3C=CC(=CC=3)NC(NC3C=C(C(C)(C)C)ON=3)=O)=CN21)=O)=O)O)=O |
| InChi Key | IKJBYQODYFQASC-YKCITUTQSA-N |
| InChi Code | InChI=1S/C52H61N9O9S2/c1-31-45(71-30-54-31)34-10-8-32(9-11-34)27-53-47(64)40-24-36(62)28-60(40)48(65)46(52(5,6)7)58-44(63)18-19-67-20-21-68-22-23-69-37-16-17-39-41(25-37)72-50-56-38(29-61(39)50)33-12-14-35(15-13-33)55-49(66)57-43-26-42(70-59-43)51(2,3)4/h8-17,25-26,29-30,36,40,46,62H,18-24,27-28H2,1-7H3,(H,53,64)(H,58,63)(H2,55,57,59,66)/t36-,40+,46-/m1/s1 |
| Chemical Name | (2S,4R)-1-[(2S)-2-[3-[2-[2-[2-[4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]phenyl]imidazo[2,1-b][1,3]benzothiazol-6-yl]oxyethoxy]ethoxy]propanoylamino]-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 |
| 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]. Enhancing Antiproliferative Activity and Selectivity of a FLT-3 Inhibitor by Proteolysis Targeting Chimera Conversion. J Am Chem Soc. 2018 Dec 5;140(48):16428-16432. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~150 mg/mL (~147.03 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 7.5 mg/mL (7.35 mM) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% 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 75.0 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: 7.5 mg/mL (7.35 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 75.0 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: ≥ 7.5 mg/mL (7.35 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 75.0 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 | 0.9802 mL | 4.9009 mL | 9.8017 mL | |
| 5 mM | 0.1960 mL | 0.9802 mL | 1.9603 mL | |
| 10 mM | 0.0980 mL | 0.4901 mL | 0.9802 mL |