PF-05139962 | 1393712-18-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡喃吡啶类
• 英文名称: PF-05139962
• 英文别名: 1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6,6-dioxo-7,8-dihydro-5H-thiopyrano[4,3-d]pyrimidin-2-yl]phenyl]urea
• CAS: 1393712-18-9
• 化学式: C₂₁H₂₇N₅O₄S
• 分子量: 445.542
• InChiKey: NLFYWTSGSCFECR-AWEZNQCLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1
• 重原子数：
  31
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  122
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  1,5,7,8‐tetrahydro‐2H‐thiopyrano[4,3‐d]pyrimidine‐2,4(3H)‐dione 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 oxone(R) 、 potassium carbonate 、 caesium carbonate 、 N,N-二甲基苯胺 、 三氯氧磷 作用下， 以 四氢呋喃 、 乙二醇二甲醚 、 水 、 N,N-二甲基甲酰胺 为溶剂， 生成 PF-05139962
  参考文献：
  名称：

  Conformationally-restricted cyclic sulfones as potent and selective mTOR kinase inhibitors

  摘要：

  Novel conformationally-restricted mTOR kinase inhibitors with cyclic sulfone scaffold were designed. Synthesis and structure-activity relationship (SAR) studies are described with emphasis on optimization of the mTOR potency and selectivity against class I PI3K alpha kinase. PF-05139962 was identified with excellent mTOR biochemical inhibition, cellular potency, kinase selectivity and in vitro ADME properties. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.05.104

文献信息

• Conformationally-restricted cyclic sulfones as potent and selective mTOR kinase inhibitors
  作者：Kevin K.-C. Liu、Simon Bailey、Dac M. Dinh、Hieu Lam、Chunze Li、Peter A. Wells、Min-Jean Yin、Aihua Zou

  DOI：10.1016/j.bmcl.2012.05.104

  日期：2012.8

  Novel conformationally-restricted mTOR kinase inhibitors with cyclic sulfone scaffold were designed. Synthesis and structure-activity relationship (SAR) studies are described with emphasis on optimization of the mTOR potency and selectivity against class I PI3K alpha kinase. PF-05139962 was identified with excellent mTOR biochemical inhibition, cellular potency, kinase selectivity and in vitro ADME properties. (C) 2012 Elsevier Ltd. All rights reserved.