6-(4-fluoro-phenyl)-7-phenyl-3H-thieno[3,2-d]pyrimidin-4-one | 1383531-59-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩并嘧啶酮衍生物
• 英文名称: 6-(4-fluoro-phenyl)-7-phenyl-3H-thieno[3,2-d]pyrimidin-4-one
• 英文别名: 6-(4-fluorophenyl)-7-phenyl-3H-thieno[3,2-d]pyrimidin-4-one
• CAS: 1383531-59-6
• 化学式: C₁₈H₁₁FN₂OS
• 分子量: 322.363
• InChiKey: QKRTWVMHGRGKDY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  23
• 可旋转键数：
  2
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  69.7
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4(3H)-one 在 1,1'-双(二苯膦基)二茂铁二氯化钯(II)二氯甲烷复合物 、 溴 、 sodium carbonate 、 溶剂黄146 作用下， 以 甲醇 、 水 、 甲苯 为溶剂， 反应 12.0h， 生成 6-(4-fluoro-phenyl)-7-phenyl-3H-thieno[3,2-d]pyrimidin-4-one
  参考文献：
  名称：

  Thieno[3,2-d]pyrimidin-4(3H)-one derivatives as PDK1 inhibitors discovered by fragment-based screening

  摘要：

  Ligand efficient fragments binding to PDK1 were identified by an NMR fragment-based screening approach. Computational modeling of the fragments bound to the active site led to the design and synthesis of a series of novel 6,7-disubstituted thienopyrimidin-4-one compounds, with low micromolar inhibitory activity against PDK1 in a biochemical enzyme assay. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.04.080

文献信息

• Thieno[3,2-d]pyrimidin-4(3H)-one derivatives as PDK1 inhibitors discovered by fragment-based screening
  作者：Angeline C.-H. Lee、Pondy Murugappan Ramanujulu、Anders Poulsen、Meredith Williams、Stéphanie Blanchard、Diana M. Ma、Zahid Bonday、Kay Lin Goh、Kee Chuan Goh、Miah Kiat Goh、Jeanette Wood、Brian W. Dymock

  DOI：10.1016/j.bmcl.2012.04.080

  日期：2012.6

  Ligand efficient fragments binding to PDK1 were identified by an NMR fragment-based screening approach. Computational modeling of the fragments bound to the active site led to the design and synthesis of a series of novel 6,7-disubstituted thienopyrimidin-4-one compounds, with low micromolar inhibitory activity against PDK1 in a biochemical enzyme assay. (C) 2012 Elsevier Ltd. All rights reserved.