SDS of cas: 90213-66-4In 2021 ,《Structure-Based Design and Discovery of Pyridyl-Bearing Fused Bicyclic HIV-1 Inhibitors: Synthesis, Biological Characterization, and Molecular Modeling Studies》 was published in Journal of Medicinal Chemistry. The article was written by Huang, Boshi; Ginex, Tiziana; Luque, F. Javier; Jiang, Xiangyi; Gao, Ping; Zhang, Jian; Kang, Dongwei; Daelemans, Dirk; De Clercq, Erik; Pannecouque, Christophe; Zhan, Peng; Liu, Xinyong. The article contains the following contents:
Tetrahydroquinazolines I [R1 = Me, CN, CHO, CH2=CH2CN; R2 = CN, CH2CN, OCF3, SO2CH3; X = Y = CH, N]/pyrrolopyrimidines II [R3 = CN, CH2=CH2CN, CH2=CH2C(O)NH2; X1 = CH, N; Y1 = CH]/pyrrolotriazines III [R4 = CH2OH, CH2O(CH2)2Si(CH3)3, 2-morpholino-2-oxo-ethyl; X2 = Y2 = CH, N] analogs designed to target the dual-tolerant regions of the non-nucleoside reverse transcriptase inhibitor (NNRTI)-binding pocket were synthesized and evaluated for their anti-HIV activities. Several compounds, such as I [R1 = CN, CH2=CH2CN; R2 = CN; X = Y = CH], compound II [R3 = CN; X1 = N; Y1 = CH] and compounds III [R4 = CH2OH, 2-morpholino-2-oxo-ethyl; X2 = CH, N; Y2 = CH] were found to be potent inhibitors against the wild-type (WT) HIV-1 strain or multiple NNRTI-resistant strains at low nanomolar levels. Detailed structure-activity relationships were obtained by utilizing the variation of moieties within the corresponding pharmacophores. In vitro metabolic stability profiles and some drug-like properties of selected compounds were assessed, furnishing the preliminary structure-metabolic stability relationships. Furthermore, mol. modeling studies elucidated the binding modes of compounds I [R1 = CN, CH2=CH2CN; R2 = CN; X = CH, N; Y = CH], compound II [R3 = CN; X1 = N; Y1 = CH] and compound III [R4 = CH2OH; X2 = CH, N; Y2 = CH] in the binding pocket of WT, E138K, K103N, or Y181C HIV-1 RTs. These promising compounds could be used as lead compounds and warrant further structural optimization to yield more active HIV-1 inhibitors.2,4-Dichloro-7H-pyrrolo[2,3-d]pyrimidine(cas: 90213-66-4SDS of cas: 90213-66-4) was used in this study.
2,4-Dichloro-7H-pyrrolo[2,3-d]pyrimidine(cas: 90213-66-4) belongs to pyrimidine. The pyrimidine ring system has wide occurrence in nature as substituted and ring fused compounds and derivatives, including the nucleotides cytosine, thymine and uracil, thiamine (vitamin B1) and alloxan. SDS of cas: 90213-66-4
Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia