10,10-dioxo-3-[4-(3-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-10H-10λ⁶-thioxanthen-9-one | 958873-13-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻喃类
• 英文名称: 10,10-dioxo-3-[4-(3-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-10H-10λ⁶-thioxanthen-9-one
• 英文别名: 10,10-dioxo-3-[4-[3-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]thioxanthen-9-one
• CAS: 958873-13-7
• 化学式: C₂₃H₁₈F₃N₃O₃S
• 分子量: 473.475
• InChiKey: NDIHAOFDMXFRSZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  33.0
• 可旋转键数：
  2.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  70.58
• 氢给体数：
  0.0
• 氢受体数：
  6.0

反应信息

• 作为产物：
  描述：

  3-chlorothioxanthen-9-one-10,10-dioxide 、 1-[3-(三氟甲基)吡啶-2-基]哌嗪 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 0.5h， 以74%的产率得到10,10-dioxo-3-[4-(3-trifluoromethyl-pyridin-2-yl)-piperazin-1-yl]-10H-10λ⁶-thioxanthen-9-one
  参考文献：
  名称：

  Synthesis and screening of 3-substituted thioxanthen-9-one-10,10-dioxides

  摘要：

  This manuscript describes methods appropriate for the parallel synthesis of libraries based on the tricyclic thioxanthen-9one-10,10-dioxide scaffold. The novel compounds were synthesized from previously reported 3-chlorothioxanthen-9-one-10,10-dioxide and commercially available 3-carboxylic acid thioxanthen-9-oiie-10,10-dioxide. The library members were screened for activity in a fluorescence polarization assay for inhibitors of BRCT domains of breast cancer gene I and in cell-based secreted alkaline phosphatase reported replicon system for activity against hepatitis C virus. (c) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.07.103