1-(4-(methylsulfonyl)phenyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: 1-(4-(methylsulfonyl)phenyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
• 英文别名: 1-(4-methylsulfonylphenyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrazolo[3,4-d]pyrimidin-4-amine
• 化学式: C₁₉H₁₅N₇O₂S
• 分子量: 405.44
• InChiKey: HDTSXRNXHXFDQG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.8
• 重原子数：
  29
• 可旋转键数：
  3
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  141
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  对氟苯甲砜 、 3-碘-4-氨基吡唑并[3,4-d]嘧啶 在 四(三苯基膦)钯 、 sodium carbonate 、 caesium carbonate 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 20.5h， 生成 1-(4-(methylsulfonyl)phenyl)-3-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
  参考文献：
  名称：

  Discovery of pyrazolopyrimidine derivatives as novel inhibitors of ataxia telangiectasia and rad3 related protein (ATR)

  摘要：

  The ATR pathway is a critical mediator of the replication stress response in cells. In aberrantly proliferating cancer cells, this pathway can help maintain sufficient genomic integrity for cancer cell progression. Herein we describe the discovery of 19, a pyrazolopyrimidine-containing inhibitor of ATR via a strategic repurposing of compounds targeting PI3K. (C) 2017 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2017.01.045

文献信息

• Discovery of pyrazolopyrimidine derivatives as novel inhibitors of ataxia telangiectasia and rad3 related protein (ATR)
  作者：Sreekanth A. Ramachandran、Pradeep S. Jadhavar、Manvendra P. Singh、Ankesh Sharma、Gaurav N. Bagle、Kevin P. Quinn、Po-yin Wong、Andrew A. Protter、Roopa Rai、Son M. Pham、Jeffrey N. Lindquist

  DOI：10.1016/j.bmcl.2017.01.045

  日期：2017.2

  The ATR pathway is a critical mediator of the replication stress response in cells. In aberrantly proliferating cancer cells, this pathway can help maintain sufficient genomic integrity for cancer cell progression. Herein we describe the discovery of 19, a pyrazolopyrimidine-containing inhibitor of ATR via a strategic repurposing of compounds targeting PI3K. (C) 2017 Elsevier Ltd. All rights reserved.