1-(3-Chloro-phenyl)-4-{3-[6-(4-trifluoromethyl-phenyl)-pyridin-3-ylmethyl]-3H-imidazol-4-ylmethyl}-piperazin-2-one

• 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: 1-(3-Chloro-phenyl)-4-{3-[6-(4-trifluoromethyl-phenyl)-pyridin-3-ylmethyl]-3H-imidazol-4-ylmethyl}-piperazin-2-one
• 英文别名: 1-(3-chlorophenyl)-4-[[3-[[6-[4-(trifluoromethyl)phenyl]pyridin-3-yl]methyl]imidazol-4-yl]methyl]piperazin-2-one
• 化学式: C₂₇H₂₃ClF₃N₅O
• 分子量: 525.961
• InChiKey: PUIQBGZLGGGFGO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  37
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  54.3
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  1-(3-氯苯基)-2-酮哌嗪 在 甲醇 、 四(三苯基膦)钯 、 三乙酰氧基硼氢化钠 、 potassium carbonate 作用下， 以 乙二醇二甲醚 、 氯仿 、 水 、 1,2-二氯乙烷 为溶剂， 生成 1-(3-Chloro-phenyl)-4-{3-[6-(4-trifluoromethyl-phenyl)-pyridin-3-ylmethyl]-3H-imidazol-4-ylmethyl}-piperazin-2-one
  参考文献：
  名称：

  Potent inhibitors of farnesyltransferase and geranylgeranyltransferase-I

  摘要：

  Compound 1 has been shown to be a dual prenylation inhibitor with FPTase (IC50 = 2 nM) and GGPTase-1 (IC50 = 95 nM). Analogues of 1, which replaced the cyanophenyl group with various biaryls, led to the discovery of highly potent dual FPTase/GGPTase-1 inhibitors. 4-Trifluoromethylphenyl, trifluoropentynyl, and trifluoropentyl were identified as good p-cyano replacements. (C) 2002 Published by Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(02)00154-3

文献信息

• Potent inhibitors of farnesyltransferase and geranylgeranyltransferase-I
  作者：Diem N. Nguyen、Craig A. Stump、Eileen S. Walsh、Christine Fernandes、Joseph P. Davide、Michelle Ellis-Hutchings、Ronald G. Robinson、Theresa M. Williams、Robert B. Lobell、Hans E. Huber、Carolyn A. Buser

  DOI：10.1016/s0960-894x(02)00154-3

  日期：2002.5

  Compound 1 has been shown to be a dual prenylation inhibitor with FPTase (IC50 = 2 nM) and GGPTase-1 (IC50 = 95 nM). Analogues of 1, which replaced the cyanophenyl group with various biaryls, led to the discovery of highly potent dual FPTase/GGPTase-1 inhibitors. 4-Trifluoromethylphenyl, trifluoropentynyl, and trifluoropentyl were identified as good p-cyano replacements. (C) 2002 Published by Elsevier Science Ltd.