N-(3,4-dimethylisoxazol-5-yl)-4-{[4-(2-methoxyphenyl)pyrimidin-2-yl]amino}benzene-sulfonamide

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: N-(3,4-dimethylisoxazol-5-yl)-4-{[4-(2-methoxyphenyl)pyrimidin-2-yl]amino}benzene-sulfonamide
• 英文别名: N-(3,4-dimethyl-1,2-oxazol-5-yl)-4-[[4-(2-methoxyphenyl)pyrimidin-2-yl]amino]benzenesulfonamide
• 化学式: C₂₂H₂₁N₅O₄S
• 分子量: 451.506
• InChiKey: CUCBJZSGNZBKEE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  32
• 可旋转键数：
  7
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  128
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  2-甲氧基苯基硼酸 在 盐酸 、 四(三苯基膦)钯 、 sodium carbonate 作用下， 以 1,4-二氧六环 、 乙二醇二甲醚 、 水 、 叔丁醇 为溶剂， 反应 9.0h， 生成 N-(3,4-dimethylisoxazol-5-yl)-4-{[4-(2-methoxyphenyl)pyrimidin-2-yl]amino}benzene-sulfonamide
  参考文献：
  名称：

  Novel compounds with potent CDK9 inhibitory activity for the treatment of myeloma

  摘要：

  Cyclin-dependent kinases (CDKs) and Polo-like kinases (PLKs) play key role in the regulation of the cell cycle. The aim of our study was originally the further development of our recently discovered polo-like kinase 1 (PLK1) inhibitors. A series of new 2,4-disubstituted pyrimidine derivatives were synthesized around the original hit, but their PLK1 inhibitory activity was very poor. However the novel compounds showed nanomolar CDK9 inhibitory activity and very good antiproliferative effect on multiple myeloma cell lines (RPMI-8226). (C) 2018 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2018.01.002

文献信息

• Novel compounds with potent CDK9 inhibitory activity for the treatment of myeloma
  作者：Zsófia Czudor、Mária Balogh、Péter Bánhegyi、Sándor Boros、Nóra Breza、Judit Dobos、Márk Fábián、Zoltán Horváth、Eszter Illyés、Péter Markó、Anna Sipos、Csaba Szántai-Kis、Bálint Szokol、László Őrfi

  DOI：10.1016/j.bmcl.2018.01.002

  日期：2018.2

  Cyclin-dependent kinases (CDKs) and Polo-like kinases (PLKs) play key role in the regulation of the cell cycle. The aim of our study was originally the further development of our recently discovered polo-like kinase 1 (PLK1) inhibitors. A series of new 2,4-disubstituted pyrimidine derivatives were synthesized around the original hit, but their PLK1 inhibitory activity was very poor. However the novel compounds showed nanomolar CDK9 inhibitory activity and very good antiproliferative effect on multiple myeloma cell lines (RPMI-8226). (C) 2018 Elsevier Ltd. All rights reserved.