3-(4-{4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]-1-oxobutyl}phenyl)propyl acetate | 888472-08-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-(4-{4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]-1-oxobutyl}phenyl)propyl acetate
• 英文别名: 3-(4-(4-(4-(Hydroxydiphenylmethyl)piperidin-1-yl)butanoyl)phenyl)propyl acetate；3-[4-[4-[4-[hydroxy(diphenyl)methyl]piperidin-1-yl]butanoyl]phenyl]propyl acetate
• CAS: 888472-08-0
• 化学式: C₃₃H₃₉NO₄
• 分子量: 513.677
• InChiKey: FSWBIKQBUVIPHY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.5
• 重原子数：
  38
• 可旋转键数：
  13
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  66.8
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3-(4-{4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]-1-oxobutyl}phenyl)propyl acetate 生成 4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]-1-[4-(3-hydroxypropyl)phenyl]butan-1-one
  参考文献：
  名称：

  Design and synthesis of selective, high-affinity inhibitors of human cytochrome P450 2J2

  摘要：

  The active site topology, substrate specificity, and biological roles of the human cytochrome P450 CYP2J2, which is mainly expressed in the cardiovascular system, are poorly known even though recent data suggest that it Could be a novel biomarker and potential target for therapy of human cancer. This paper reports a first series of high-affinity, selective CYP2J2 inhibitors that are related to terfenadine, with K-i values as low as 160 nM, that should be useful tools to determine the biological roles of CYP2J2. (C) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.02.004
• 作为产物：
  描述：

  乙酸-3-苯基丙酯 生成 3-(4-{4-[4-(hydroxydiphenylmethyl)piperidin-1-yl]-1-oxobutyl}phenyl)propyl acetate
  参考文献：
  名称：

  Design and synthesis of selective, high-affinity inhibitors of human cytochrome P450 2J2

  摘要：

  The active site topology, substrate specificity, and biological roles of the human cytochrome P450 CYP2J2, which is mainly expressed in the cardiovascular system, are poorly known even though recent data suggest that it Could be a novel biomarker and potential target for therapy of human cancer. This paper reports a first series of high-affinity, selective CYP2J2 inhibitors that are related to terfenadine, with K-i values as low as 160 nM, that should be useful tools to determine the biological roles of CYP2J2. (C) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.02.004

文献信息

• Design and synthesis of selective, high-affinity inhibitors of human cytochrome P450 2J2
  作者：Pierre Lafite、Sylvie Dijols、Didier Buisson、Anne-Christine Macherey、Darryl C. Zeldin、Patrick M. Dansette、Daniel Mansuy

  DOI：10.1016/j.bmcl.2006.02.004

  日期：2006.5

  The active site topology, substrate specificity, and biological roles of the human cytochrome P450 CYP2J2, which is mainly expressed in the cardiovascular system, are poorly known even though recent data suggest that it Could be a novel biomarker and potential target for therapy of human cancer. This paper reports a first series of high-affinity, selective CYP2J2 inhibitors that are related to terfenadine, with K-i values as low as 160 nM, that should be useful tools to determine the biological roles of CYP2J2. (C) 2006 Elsevier Ltd. All rights reserved.