In 2022,Hua, Yi; Fang, Xiaobao; Xing, Guomeng; Xu, Yuan; Liang, Li; Deng, Chenglong; Dai, Xiaowen; Liu, Haichun; Lu, Tao; Zhang, Yanmin; Chen, Yadong published an article in Journal of Chemical Information and Modeling. The title of the article was 《Effective reaction-based de novo strategy for kinase targets: A case study on MERTK inhibitors》.Application In Synthesis of 2,4-Dichloro-7H-pyrrolo[2,3-d]pyrimidine The author mentioned the following in the article:
Reaction-based de novo design is the computational generation of novel mol. structures by linking building blocks using reaction vectors derived from chem. knowledge. In this work, we first adopted a recurrent neural network (RNN) model to generate three groups of building blocks with different functional groups and then constructed an in silico target-focused combinatorial library based on chem. reaction rules. Mer tyrosine kinase (MERTK) was used as a study case. Combined with a scaffold enrichment anal., 15 novel MERTK inhibitors covering four scaffolds were achieved. Among them, compound 5a obtained an IC50 value of 53.4 nM against MERTK without any further optimization. The efficiency of hit identification could be significantly improved by shrinking the compound library with the fragment iterative optimization strategy and enriching the dominant scaffold in the hinge region. We hope that this strategy can provide new insights for accelerating the drug discovery process. In the experiment, the researchers used many compounds, for example, 2,4-Dichloro-7H-pyrrolo[2,3-d]pyrimidine(cas: 90213-66-4Application In Synthesis of 2,4-Dichloro-7H-pyrrolo[2,3-d]pyrimidine)
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. Application In Synthesis of 2,4-Dichloro-7H-pyrrolo[2,3-d]pyrimidine
Referemce:
Pyrimidine | C4H4N2 – PubChem,
Pyrimidine – Wikipedia