4-(4-(Benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)-6-fluoroquinazoline | 1135238-08-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: 4-(4-(Benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)-6-fluoroquinazoline
• 英文别名: 4-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-6-fluoroquinazoline
• CAS: 1135238-08-2
• 化学式: C₂₀H₁₉FN₄O₂
• 分子量: 366.395
• InChiKey: MHIYUMQBJVJOJA-UHFFFAOYSA-N

物化性质

• 沸点：
  530.7±50.0 °C(predicted)
• 密度：
  1.372±0.06 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  27
• 可旋转键数：
  3
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  50.7
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  4-氯-6-氟喹唑啉 、 1-胡椒基哌嗪 在 吡啶 作用下， 以 乙醇 为溶剂， 生成 4-(4-(Benzo[d][1,3]dioxol-5-ylmethyl)piperazin-1-yl)-6-fluoroquinazoline
  参考文献：
  名称：

  Potent inhibitors of Huntingtin protein aggregation in a cell-based assay

  摘要：

  A quinazoline that decreases polyglutamine aggregate burden in a cell-based assay was identified from a high-throughput screen of a chemical-compound library, provided by the NIH Molecular Libraries Small Molecule Repository (MLSMR). A structure and activity study yielded leads with submicromolar potency. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.01.087

文献信息

• Potent inhibitors of Huntingtin protein aggregation in a cell-based assay
  作者：Alison Rinderspacher、Maria Laura Cremona、Yidong Liu、Shi-Xian Deng、Yuli Xie、Gangli Gong、Nathalie Aulner、Udo Többen、Katherine Myers、Caty Chung、Monique Andersen、Dušica Vidović、Stephan Schürer、Lars Brandén、Ai Yamamoto、Donald W. Landry

  DOI：10.1016/j.bmcl.2009.01.087

  日期：2009.3

  A quinazoline that decreases polyglutamine aggregate burden in a cell-based assay was identified from a high-throughput screen of a chemical-compound library, provided by the NIH Molecular Libraries Small Molecule Repository (MLSMR). A structure and activity study yielded leads with submicromolar potency. (C) 2009 Elsevier Ltd. All rights reserved.