3-[6-(methyl-m-tolylamino)pyrimidin-4-ylamino]benzoic acid | 1032183-92-8

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 3-[6-(methyl-m-tolylamino)pyrimidin-4-ylamino]benzoic acid
• CAS: 1032183-92-8
• 化学式: C₁₉H₁₈N₄O₂
• 分子量: 334.378
• InChiKey: BGXHHLDUYSVICC-UHFFFAOYSA-N

反应信息

• 作为产物：
  描述：

  在 甲醇 、 sodium hydroxide 作用下， 生成 3-[6-(methyl-m-tolylamino)pyrimidin-4-ylamino]benzoic acid
  参考文献：
  名称：

  Development and Experimental Validation of a Docking Strategy for the Generation of Kinase-Targeted Libraries

  摘要：

  A high-throughput docking strategy for the filtering of in silico compounds and the generation of kinase-targeted libraries is described. Systematic docking and scoring in three kinase crystal 3D structures of 123 structurally diverse kinase ligands led to the determination of six thresholds for each kinase. These thresholds were used as filters for the virtual screening of two collections of compounds: a collection of more than 2500 drugs and drug-like compounds (negative control) and a kinase-targeted library of 1440 compounds. This strategy was then experimentally validated by testing 60 compounds from the kinase-targeted library on 41 kinases from five different families. The 60 compounds were split into those passing all the thresholds and the others (30 compounds in each group). The overall hit enrichment was 6.70-fold higher in the first group, validating our approach for the generation of kinase-targeted libraries and the identification of scaffolds with high kinase inhibitory potential.

  DOI：

  10.1021/jm701367r