Physicochemical Properties
| Molecular Formula | C27H20N6O3 |
| Molecular Weight | 476.49 |
| Exact Mass | 476.16 |
| CAS # | 50440-30-7 |
| PubChem CID | 4532204 |
| Appearance | Typically exists as solid at room temperature |
| Density | 1.431g/cm3 |
| Boiling Point | 662.7ºC at 760mmHg |
| Flash Point | 354.6ºC |
| Index of Refraction | 1.783 |
| LogP | 7.019 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 6 |
| Heavy Atom Count | 36 |
| Complexity | 726 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | C1=CC(=CC=C1C(=O)NC2=CC=C(C=C2)NC3=CC=NC=C3)NC4=C5C=C(C=CC5=NC=C4)[N+](=O)[O-] |
| InChi Key | KUBNLSZSAIOAMS-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C27H20N6O3/c34-27(32-21-7-5-19(6-8-21)30-22-11-14-28-15-12-22)18-1-3-20(4-2-18)31-26-13-16-29-25-10-9-23(33(35)36)17-24(25)26/h1-17H,(H,28,30)(H,29,31)(H,32,34) |
| Chemical Name | 4-[(6-nitroquinolin-4-yl)amino]-N-[4-(pyridin-4-ylamino)phenyl]benzamide |
| 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 | T3Inh-1 (5 µM; 24-48 hours; 5 µM; MDA-MB231 cells) exhibits remarkable efficacy, exhibiting >80% and 98% inhibition of migration and invasion, respectively, with no appreciable impact on cell proliferation[1]. shows no toxicity and has no effect on the proliferation of HEK cells[1]. The cleavage of FGF23 is increased by T3Inh-1 (HEK cells; 6 hours)[1]. |
| ln Vivo | T3Inh-1 (25 or 50 mg/kg; ip) increases FGF23 cleavage by blocking ppGalNAc-T3-mediated glycan-masking of FGF23[1]. |
| Animal Protocol |
Animal/Disease Models: Wild-type C57BL/6 six to eight week old mice[1] Doses: 25 or 50 mg/kg Route of Administration: intraperitoneal (ip) injection (Dissolved in DMSO at 25 and 50 mg/ml then further diluted with PEG400 to create 5 and 10 mg/ml stocks for injection) Experimental Results: Caused a robust and statistically significant increase the ratio of cleaved/intact FGF23 at the tested 25 and 50 mg/kg concentrations. |
| References | [1]. Song L, et al. Inhibitor of ppGalNAc-T3-mediated O-glycosylation blocks cancer cell invasiveness and lowers FGF23 levels. Elife. 2017;6:e24051. Published 2017 Mar 31. |
Solubility Data
| Solubility (In Vitro) | DMSO: 10 mg/mL (20.99 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 1 mg/mL (2.10 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 10.0 mg/mL clear DMSO stock solution to 400 μL of PEG300 and mix evenly; then add 50 μL of Tween-80 to the above solution and mix evenly; then add 450 μL of 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: ≥ 1 mg/mL (2.10 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 10.0 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 | 2.0987 mL | 10.4934 mL | 20.9868 mL | |
| 5 mM | 0.4197 mL | 2.0987 mL | 4.1974 mL | |
| 10 mM | 0.2099 mL | 1.0493 mL | 2.0987 mL |