Computed Properties of C4H4N2O. The protonation of heteroatoms in aromatic heterocycles can be divided into two categories: lone pairs of electrons are in the aromatic ring conjugated system; and lone pairs of electrons do not participate. Compound: 1H-Pyrazole-5-carbaldehyde, is researched, Molecular C4H4N2O, CAS is 948552-36-1, about Structure-Based Drug Design of Novel Potent and Selective Tetrahydropyrazolo[1,5-a]pyrazines as ATR Inhibitors. Author is Barsanti, Paul A.; Aversa, Robert J.; Jin, Xianming; Pan, Yue; Lu, Yipin; Elling, Robert; Jain, Rama; Knapp, Mark; Lan, Jiong; Lin, Xiaodong; Rudewicz, Patrick; Sim, Janet; Taricani, Lorena; Thomas, George; Xiao, Linda; Yue, Qin.
A saturation strategy focused on improving the selectivity and physicochem. properties of ATR inhibitor HTS hit I led to a novel series of highly potent and selective tetrahydropyrazolo[1,5-a]pyrazines, e.g. II. Use of PI3Kα mutants as ATR crystal structure surrogates was instrumental in providing cocrystal structures to guide the medicinal chem. designs. Detailed DMPK studies involving cyanide and GSH as trapping agents during microsomal incubations, in addition to deuterium-labeled compounds as mechanistic probes uncovered the mol. basis for the observed CYP3A4 TDI in the series.
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