| 1310796-57-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并噻唑类
• CAS: 1310796-57-6
• 化学式: C₂₀H₂₅N₃S
• 分子量: 339.505
• InChiKey: IAAFXFPMELSQRR-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.57
• 重原子数：
  24.0
• 可旋转键数：
  9.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  50.94
• 氢给体数：
  2.0
• 氢受体数：
  4.0

反应信息

• 作为反应物：
  描述：

  2,5-二甲氧基-1,4-苯醌 、 以 乙醇 为溶剂， 生成 2,5-Bis[6-[[4-(1,3-benzothiazol-2-yl)phenyl]methylamino]hexylamino]cyclohexa-2,5-diene-1,4-dione
  参考文献：
  名称：

  Multitargeted drugs discovery: Balancing anti-amyloid and anticholinesterase capacity in a single chemical entity

  摘要：

  Memoquin (1) is a lead compound multitargeted against Alzheimer's disease (AD). It is an AChE inhibitor, free-radical scavenger, and inhibitor of amyloid-beta (A beta) aggregation. A new series of 1 derivatives was designed and synthesized by linking its 2,5-diamino-benzoquinone core with motifs that are present in the structure of known amyloid binding agents like curcumin, the benzofuran derivative SKF64346, or the benzothiazole bearing compounds KHG21834 and BTA-1. The weaker AChE inhibitory potencies and the concomitant nearly equipotent anti-amyloid activities of the new compounds with respect to 1 resulted in a more balanced biological profile against both targets. Selected compounds turned out to be effective A beta aggregation inhibitors in a cell-based assay. By properly combining two or more distinct pharmacological properties in a molecule, we can achieve greater effectiveness compared to single-targeted drugs for investigating AD. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.12.093
• 作为产物：
  描述：

  4-(1,3-苯并噻唑-2-基)苯甲醛 在 sodium tetrahydroborate 、 氢溴酸 、 溶剂黄146 作用下， 以 乙醇 、 甲苯 为溶剂， 反应 3.0h， 生成
  参考文献：
  名称：

  Multitargeted drugs discovery: Balancing anti-amyloid and anticholinesterase capacity in a single chemical entity

  摘要：

  Memoquin (1) is a lead compound multitargeted against Alzheimer's disease (AD). It is an AChE inhibitor, free-radical scavenger, and inhibitor of amyloid-beta (A beta) aggregation. A new series of 1 derivatives was designed and synthesized by linking its 2,5-diamino-benzoquinone core with motifs that are present in the structure of known amyloid binding agents like curcumin, the benzofuran derivative SKF64346, or the benzothiazole bearing compounds KHG21834 and BTA-1. The weaker AChE inhibitory potencies and the concomitant nearly equipotent anti-amyloid activities of the new compounds with respect to 1 resulted in a more balanced biological profile against both targets. Selected compounds turned out to be effective A beta aggregation inhibitors in a cell-based assay. By properly combining two or more distinct pharmacological properties in a molecule, we can achieve greater effectiveness compared to single-targeted drugs for investigating AD. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.12.093