Physicochemical Properties
| Molecular Formula | C21H18FNO7S |
| Molecular Weight | 447.433528423309 |
| Exact Mass | 447.078 |
| CAS # | 1451255-59-6 |
| PubChem CID | 71586631 |
| Appearance | Typically exists as solid at room temperature |
| LogP | 3.2 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 9 |
| Rotatable Bond Count | 8 |
| Heavy Atom Count | 31 |
| Complexity | 700 |
| Defined Atom Stereocenter Count | 0 |
| InChi Key | QRDFCYMUXHUTCS-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C21H18FNO7S/c22-14-4-7-19(25)18(11-14)13-2-1-3-16(10-13)31(28,29)23-15-5-6-17(20(26)12-15)21(27)30-9-8-24/h1-7,10-12,23-26H,8-9H2 |
| Chemical Name | 2-hydroxyethyl 4-[[3-(5-fluoro-2-hydroxyphenyl)phenyl]sulfonylamino]-2-hydroxybenzoate |
| 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 | KAN0438757 (72 h) reduces the cell viability of Miapaca-2, PANC1, SW620, U-266, and AMO-1 (IC50: 2.75, 3.83, 7.50, 5.08, 11.53 μM, respectively) [1]. KAN0438757 (10 μM, 6 KAN0438757 (50 μM, 12 hours) lowers homologous recombination (HR) activity and increases ionizing radiation (IR)-induced γH2AX foci levels in U2OS cells [1]. KAN0438757 (50 μM, 12 hours ) can reduce HCT-116, SW-1463 and HUVEC KAN0438757 (0-50 μM, 24 hours) can reduce HCT-116 carbohydrates and glycolysis in HUVEC [2]. |
| ln Vivo | In the C57BL6/N model, KAN0438757 (ip, 10; 25; 50 mg/kg) was well tolerated and did not exhibit any significant systemic toxic effects [2]. |
| References |
[1]. Targeting PFKFB3 radiosensitizes cancer cells and suppresses homologous recombination. Nat Commun. 2018 Sep 24;9(1):3872. [2]. Effects of the Novel PFKFB3 Inhibitor KAN0438757 on Colorectal Cancer Cells and Its Systemic Toxicity Evaluation In Vivo. Cancers (Basel). 2021 Feb 28;13(5):1011. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~130 mg/mL (~290.55 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: 2.17 mg/mL (4.85 mM) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution; with sonication. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 21.7 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: ≥ 2.17 mg/mL (4.85 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 21.7 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: ≥ 2.17 mg/mL (4.85 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 21.7 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 | 2.2350 mL | 11.1749 mL | 22.3499 mL | |
| 5 mM | 0.4470 mL | 2.2350 mL | 4.4700 mL | |
| 10 mM | 0.2235 mL | 1.1175 mL | 2.2350 mL |