COA of Formula: C4H5N3. The reaction of aromatic heterocyclic molecules with protons is called protonation. Aromatic heterocycles are more basic than benzene due to the participation of heteroatoms. Compound: 4-Aminopyrimidine, is researched, Molecular C4H5N3, CAS is 591-54-8, about Discovery, synthesis and optimization of an N-alkoxy indolylacetamide against HIV-1 carrying NNRTI-resistant mutations from the Isatis indigotica root. Author is Xu, Chengbo; Xin, Yijing; Chen, Minghua; Ba, Mingyu; Guo, Qinglan; Zhu, Chenggen; Guo, Ying; Shi, Jiangong.
From an aqueous decoction of the traditional Chinese medicine “”ban lan gen”” (the Isatis indigotica root), an antiviral natural product I [R1 = Me; R2 = 2-CO2Me; n = 1] was isolated as an NNRTI (non-nucleoside reverse transcriptase inhibitor) (EC50 = 3.40μM). Its novel structure was determined as Me (1-methoxy-1H-indol-3-yl)acetamidobenzoate I [R1 = Me; R2 = 2-CO2Me; n = 1] by spectroscopic data and confirmed by single crystal X-ray diffraction. Through synthesis and structure-activity relationship (SAR) investigation of compound I [R1 = Me; R2 = 2-CO2Me; n = 1] and 57 new derivatives I [R1 = Me, n-Pr, Bn, etc.; R2 = Ph, 2-ClC6H4, 2-pyridyl, etc.; n = 1,2,3] (24 with EC50 values of 0.06-8.55μM), two optimized derivatives I [R1 = n-Pr, n-Bu; R2 = 3-chloro-4-pyridyl; n = 1] (EC50: 0.06μM and 0.06μM) having activity comparable to that of NVP (EC50 = 0.03μM) were obtained. Further evaluation verified that compounds I [R1 = n-Pr, n-Bu; R2 = 3-chloro-4-pyridyl; n = 1] were RT DNA polymerase inhibitors and exhibited better activities and drug resistance folds compared to NVP against seven NNRTI-resistant strains carrying different mutations. Especially, compound I [R1 = n-Bu; R2 = 3-chloro-4-pyridyl; n = 1] (EC50 = 0.43μM) was more active to the L100I/K103N double-mutant strain as compared to both NVP (EC50 = 0.76μM) and EFV (EC50 = 1.08μM). The mol. docking demonstrated a possible binding pattern between compound I [R1 = n-Bu; R2 = 3-chloro-4-pyridyl; n = 1] and RT and revealed activity mechanism of compound I [R1 = n-Bu; R2 = 3-chloro-4-pyridyl; n = 1] against the NNRTI-resistant strains.
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