3-chloro-1-(3,4-dichlorophenyl)-4-(4-(4-methoxyphenyl)piperazin-1-yl)-1H-pyrrole-2,5-dione | 958727-29-2

• 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: 3-chloro-1-(3,4-dichlorophenyl)-4-(4-(4-methoxyphenyl)piperazin-1-yl)-1H-pyrrole-2,5-dione
• 英文别名: 3-Chloranyl-1-(3,4-dichlorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrrole-2,5-dione；3-chloro-1-(3,4-dichlorophenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]pyrrole-2,5-dione
• CAS: 958727-29-2
• 化学式: C₂₁H₁₈Cl₃N₃O₃
• 分子量: 466.751
• InChiKey: DZKSQKSIOPMNAA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  30
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  53.1
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  3,4-二氯-1-(3,4-二氯苯基)吡咯-2,5-二酮 、 1-(4-甲氧基苯基)哌嗪 以 1,4-二氧六环 为溶剂， 生成 3-chloro-1-(3,4-dichlorophenyl)-4-(4-(4-methoxyphenyl)piperazin-1-yl)-1H-pyrrole-2,5-dione
  参考文献：
  名称：

  Inhibition of Bfl-1 with N-aryl maleimides

  摘要：

  High-throughput screening of 66,000 compounds using competitive binding of peptides comprising the BH3 domain to anti-apoptotic Bfl-1 led to the identification of 14 validated 'hits' as inhibitors of Bfl-1. N-Aryl maleimide 1 was among the validated 'hits'. A chemical library encompassing over 280 analogs of 1 was prepared following a two-step synthesis. Structure-activity studies for inhibition of Bfl-1 by analogs of N-aryl maleimide 1 revealed a preference for electron-withdrawing substituents in the N-aryl ring and hydrophilic amines appended to the maleimide core. Inhibitors of Bfl-1 are potential development candidates for anti-cancer therapeutics. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.09.046

文献信息

• Inhibition of Bfl-1 with N-aryl maleimides
  作者：John R. Cashman、Mary MacDonald、Senait Ghirmai、Karl J. Okolotowicz、Eduard Sergienko、Brock Brown、Xochella Garcia、Dayong Zhai、Russell Dahl、John C. Reed

  DOI：10.1016/j.bmcl.2010.09.046

  日期：2010.11

  High-throughput screening of 66,000 compounds using competitive binding of peptides comprising the BH3 domain to anti-apoptotic Bfl-1 led to the identification of 14 validated 'hits' as inhibitors of Bfl-1. N-Aryl maleimide 1 was among the validated 'hits'. A chemical library encompassing over 280 analogs of 1 was prepared following a two-step synthesis. Structure-activity studies for inhibition of Bfl-1 by analogs of N-aryl maleimide 1 revealed a preference for electron-withdrawing substituents in the N-aryl ring and hydrophilic amines appended to the maleimide core. Inhibitors of Bfl-1 are potential development candidates for anti-cancer therapeutics. (C) 2010 Elsevier Ltd. All rights reserved.