Physicochemical Properties
| Molecular Formula | C31H22N2O2 |
| Molecular Weight | 454.518587589264 |
| Exact Mass | 454.168 |
| CAS # | 2601734-99-8 |
| PubChem CID | 156013743 |
| Appearance | Off-white to yellow solid powder |
| LogP | 6.8 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Heavy Atom Count | 35 |
| Complexity | 682 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | C(C1=CC(C2OC3=CC=CC=C3C=2)=NC2C=CC=CC1=2)(=O)NC(C1C=CC=CC=1)C1C=CC=CC=1 |
| InChi Key | JNULQPRWYHVXHT-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C31H22N2O2/c34-31(33-30(21-11-3-1-4-12-21)22-13-5-2-6-14-22)25-20-27(32-26-17-9-8-16-24(25)26)29-19-23-15-7-10-18-28(23)35-29/h1-20,30H,(H,33,34) |
| Chemical Name | N-benzhydryl-2-(1-benzofuran-2-yl)quinoline-4-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
| Targets | SIRT1 171.2 μM (IC50) SIRT2 >200 μM (IC50) SIRT3 >200 μM (IC50) SIRT5 >200 μM (IC50) SIRT6 0.58 μM (IC50) |
| ln Vitro | SIRT6 activator 12q (10, 25, 50 µM; 48 h) promotes apoptosis and cell cycle arrest in the G2 phase in a dose-dependent manner [1]. SIRT6 activator 12q (2.5, 5, 10 µM; 14, 18 days) suppresses colony formation of PANC-1, BXPC-3, MIAPaCa-2, and AsPC-1 cells. In PANC-1 and BXPC-3 cells, SIRT6 activator 12q (12.5, 25, 50 µM; 48 h) dose-dependently decreases the protein expression of H3K9ac, H3K18ac, and H3K56ac [1]. |
| ln Vivo | In mice, SIRT6 activator 12q (100, 150 mg/kg; po; daily for 30 days) dose-dependently suppresses tumor growth [1]. |
| Cell Assay |
Cell Viability Assay[1] Cell Types: PANC-1, BXPC-3, MIAPaCa-2, and AsPC-1 cells Tested Concentrations: 0-100 µM Incubation Duration: 72 h Experimental Results: demonstrated antiproliferative activity with IC50s of 4.43, 8.27, 7.10, 9.66 µM for PANC-1, BXPC-3, MIAPaCa-2, and AsPC-1 cells, respectively. Cell Cycle Analysis [1] Cell Types: PANC-1, BXPC-3 cells Tested Concentrations: 10, 25, 50 µM Incubation Duration: 48 h Experimental Results: Induced cell cycle arrest at G2 phase in a dose-dependent manner. Apoptosis Analysis[1] Cell Types: PANC-1, BXPC-3 cells Tested Concentrations: 10, 25, 50 µM Incubation Duration: 48 h Experimental Results: Induced apoptosis by increased Annexin V+ populations in a concentration-dependent manner. Western Blot Analysis[1] Cell Types: PANC-1, BXPC-3 cells Tested Concentrations: 12.5, 25, 50 µM Incubation Duration: 72 h Experimental Results: diminished the protein levels of H3K9ac, H3K18ac, and H3K56ac in PANC-1 and BXPC-3 cells in a dose-dependent manner. |
| Animal Protocol |
Animal/Disease Models: BALB/c female nude mice (human pancreatic tumor xenograft model of PANC-1)[1] Doses: 100, 150 mg/kg Route of Administration: Po; daily for 30 days Experimental Results: Inhibited tumor growth in a dose-dependent manner, and a tumor inhibition rate of 90.25% at a dose of 150 mg/kg. |
| References |
[1]. Discovery of Potent Small-Molecule SIRT6 Activators: Structure-Activity Relationship and Anti-Pancreatic Ductal Adenocarcinoma Activity. J Med Chem. 2020 Sep 24;63(18):10474-10495. |
Solubility Data
| Solubility (In Vitro) | DMSO : 25 mg/mL (55.00 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 1.25 mg/mL (2.75 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 12.5 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 | 2.2001 mL | 11.0006 mL | 22.0012 mL | |
| 5 mM | 0.4400 mL | 2.2001 mL | 4.4002 mL | |
| 10 mM | 0.2200 mL | 1.1001 mL | 2.2001 mL |