Identification of Novel 6-Thioguanine Based Small Molecule ENPP1 Inhibitors: Data on Synthesis, Biological Evaluation and ADME Properties
This raw data files corresponds to the article: “Identification of Novel 6-Thioguanine Based Small Molecule ENPP1 Inhibitors: Data on Synthesis, Biological Evaluation and ADME Properties”. In this data-in-brief article, we have reported the synthetic schemes, data for analytical characterisation, ADME, stability in SGF/SIF/PBS and in vitro biology of the four compounds (1-4; numbers in the original article 23, 34, 42 and 43, respectively) and the corresponding raw data files are uploaded here. Data provided in this article is of high significance for further development of the ENPP1 inhibitors. NMR data was acquired using Bruker Avance II 400 MHz NMR Spectrometer. Mass data was acquired using Shimadzu LCMS-2020 having single quadruple mass analyser. HPLC data was acquired using 1260 Agilent Infinity II HPLC system. Melting point was taken on Labmatrix Manufacturing LLP. Regression curve fit was taken using GraphPad Prism® software and biology data was accomplished using SpectraMax® iD3 microplate reader. Shimadzu Nexera x2 UPLC system along with AB Sciex 4500 Triple Quad Mass spectrometer was used for analysis of samples from liver microsomal stability, plasma stability and plasma protein binding study. Nephelostar Plus Nephelometer was used for kinetic solubility study. Shimadzu Nexera x2 UPLC system along with AB Sciex 4500 QTrap, AB Sciex 4500 Triple Quad Mass spectrometer was used for analysis of samples from CYP inhibition study. Shimadzu SIL-HTc LC system along with MAPI-4000 (MDS Sciex) mass spectrometer was used for Caco-2 permeability assay. API 3200 Q Trap LC-MS/MS was used for in vitro metabolic stability study in suspension hepatocytes.