(2E,4E,6E,8E)-N-(3-(4-(bis(2-chloroethyl)amino)phenyl)propyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-enyl)nona-2,4,6,8-tetraenamide | 1320343-68-7

• 分子结构分类: 有机化合物 - 脂质和类脂质分子 - 异戊烯醇脂质
• 英文名称: (2E,4E,6E,8E)-N-(3-(4-(bis(2-chloroethyl)amino)phenyl)propyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-enyl)nona-2,4,6,8-tetraenamide
• 英文别名: (2E,4E,6E,8E)-N-[3-[4-[bis(2-chloroethyl)amino]phenyl]propyl]-3,7-dimethyl-9-(2,6,6-trimethylcyclohexen-1-yl)nona-2,4,6,8-tetraenamide
• CAS: 1320343-68-7
• 化学式: C₃₃H₄₆Cl₂N₂O
• 分子量: 557.647
• InChiKey: MDUYXZPSYVGWTG-WKIYQPNQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  9.7
• 重原子数：
  38
• 可旋转键数：
  14
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  32.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  苯丁酸氮芥 在 盐酸 、 sodium azide 、 水 、 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 作用下， 以 四氢呋喃 、 二氯甲烷 、 水 、 丙酮 、 甲苯 为溶剂， 反应 3.84h， 生成 (2E,4E,6E,8E)-N-(3-(4-(bis(2-chloroethyl)amino)phenyl)propyl)-3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-enyl)nona-2,4,6,8-tetraenamide
  参考文献：
  名称：

  A transcription factor hijacking to regulate RARα by using a chimeric molecule of retinoic acid and a DNA alkylator

  摘要：

  As a model compound for the transcription factor hijacking mechanism of action of DNA damaging agent that simultaneously bind to the nuclear receptor, we designed and synthesized a chimeric molecule, RA-mustard, which can bind with both retinoic acid receptor alpha (RAR alpha) and DNA. The interaction between RA-mustard with RAR alpha was confirmed by binding assay using RAR alpha-overexpressing cell extract. RA-mustard-modified DNA diminished the RAR alpha-dependent luciferase expression in the RAR alpha-abundant cells. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.05.062

文献信息

• A transcription factor hijacking to regulate RARα by using a chimeric molecule of retinoic acid and a DNA alkylator
  作者：Kyung Hoon Min、Byoung-Gu Yun、Yoonsung Lee、Jiho Song、Won-Hoon Ham、YoungJoo Lee、Hyun-Ju Park

  DOI：10.1016/j.bmcl.2011.05.062

  日期：2011.7

  As a model compound for the transcription factor hijacking mechanism of action of DNA damaging agent that simultaneously bind to the nuclear receptor, we designed and synthesized a chimeric molecule, RA-mustard, which can bind with both retinoic acid receptor alpha (RAR alpha) and DNA. The interaction between RA-mustard with RAR alpha was confirmed by binding assay using RAR alpha-overexpressing cell extract. RA-mustard-modified DNA diminished the RAR alpha-dependent luciferase expression in the RAR alpha-abundant cells. (C) 2011 Elsevier Ltd. All rights reserved.