(E)-4-(2-(4-bromophenylthio)-3-(4-fluoro-3-nitrophenyl)acryloyl)benzoic acid | 1224721-86-1

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 直链 1,3-二芳基丙烷
• 英文名称: (E)-4-(2-(4-bromophenylthio)-3-(4-fluoro-3-nitrophenyl)acryloyl)benzoic acid
• 英文别名: (E)-4-(2-(4-Bromophenylthio)-3-(4-fluoro-3-nitrophenyl)-acryloyl)benzoic acid；4-[(E)-2-(4-bromophenyl)sulfanyl-3-(4-fluoro-3-nitrophenyl)prop-2-enoyl]benzoic acid
• CAS: 1224721-86-1
• 化学式: C₂₂H₁₃BrFNO₅S
• 分子量: 502.317
• InChiKey: TUEHKCPVDTZTQU-UDWIEESQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.1
• 重原子数：
  31
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  126
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  4-(2-(4-bromophenylthio)acetyl)benzoic acid 、 4-氟-3-硝基苯甲醛 在 ammonium acetate 、 溶剂黄146 作用下， 生成 (E)-4-(2-(4-bromophenylthio)-3-(4-fluoro-3-nitrophenyl)acryloyl)benzoic acid
  参考文献：
  名称：

  Design, synthesis and evaluation of (E)-α-benzylthio chalcones as novel inhibitors of BCR-ABL kinase

  摘要：

  Novel (E)-alpha-benzylthio chalcones are reported with preliminary in vitro activity data indicating that several of them are potent inhibitors (comparable to imatinib, the reference compound) of BCR-ABL phosphorylation in leukemic K562 cells, known to express high levels of BCR-ABL. The ability of such compounds to significantly inhibit K562 cell proliferation suggests that this scaffold could be a promising lead for the development of anticancer agents that are able to block BCR-ABL phosphorylation in leukemic cells. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2010.01.051