2,2-dichloro-N-(4,6-dimethylpyrimidin-2-yl)acetamide | 53456-50-1

• 分子结构分类: 有机化合物 - 有机氮化合物
• 英文名称: 2,2-dichloro-N-(4,6-dimethylpyrimidin-2-yl)acetamide
• 英文别名: 2-Dichloracetylamino-4,6-dimethyl-pyrimidin；2,2-Dichloro-N-(4,6-dimethyl-2-pyrimidinyl)acetamide
• CAS: 53456-50-1
• 化学式: C₈H₉Cl₂N₃O
• 分子量: 234.085
• InChiKey: DKJHAPXGWJBMND-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  54.9
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  2-氨基-4,6-二甲基嘧啶 、 二氯乙酰氯 在 三乙胺 作用下， 以 二氯甲烷 为溶剂， 以32.1%的产率得到2,2-dichloro-N-(4,6-dimethylpyrimidin-2-yl)acetamide
  参考文献：
  名称：

  Unexpected Discovery of Dichloroacetate Derived Adenosine Triphosphate Competitors Targeting Pyruvate Dehydrogenase Kinase To Inhibit Cancer Proliferation

  摘要：

  Pyruvate dehydrogenase kinases (PDKs) have recently emerged as an attractive target for cancer therapy. Herein, we prepared a series of compounds derived from dichloroacetate (DCA) which inhibited cancer cells proliferation. For the first time, we have successfully developed DCA derived inhibitors that preferentially bind to the adenosine triphosphate (ATP) pocket of PDK isoform 1 (PDK1).

  DOI：

  10.1021/acs.jmedchem.5b01828

文献信息

• Unexpected Discovery of Dichloroacetate Derived Adenosine Triphosphate Competitors Targeting Pyruvate Dehydrogenase Kinase To Inhibit Cancer Proliferation
  作者：Shao-Lin Zhang、Xiaohui Hu、Wen Zhang、Kin Yip Tam

  DOI：10.1021/acs.jmedchem.5b01828

  日期：2016.4.14

  Pyruvate dehydrogenase kinases (PDKs) have recently emerged as an attractive target for cancer therapy. Herein, we prepared a series of compounds derived from dichloroacetate (DCA) which inhibited cancer cells proliferation. For the first time, we have successfully developed DCA derived inhibitors that preferentially bind to the adenosine triphosphate (ATP) pocket of PDK isoform 1 (PDK1).