| 1042659-11-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• CAS: 1042659-11-9
• 化学式: C₂₄H₁₇FO₄
• 分子量: 388.395
• InChiKey: HUXVLJGHSSRDSZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.84
• 重原子数：
  29.0
• 可旋转键数：
  5.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  63.6
• 氢给体数：
  1.0
• 氢受体数：
  4.0

反应信息

• 作为产物：
  描述：

  2-羟基-1,4-萘醌 、 4-(2-fluoro-benzyloxy)benzyl bromide 在 lithium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成
  参考文献：
  名称：

  New PPARγ ligands based on 2-hydroxy-1,4-naphthoquinone: Computer-aided design, synthesis, and receptor-binding studies

  摘要：

  FlexX-based molecular docking study was employed to identify 2-hydroxy-1,4-naphthoquinone as a new 'acidic head group' for the design of a novel series of PPAR gamma ligands. To provide the proof of concept, designed molecules were synthesized and evaluated in a standard radioligand-binding assay. Out of eight molecules, four were found to bind to the murine PPAR gamma with IC(50) ranging from 0.2 to 56.2 mu M as compared to standard pioglitazone, with IC(50) of 0.7 mu M. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.04.072

文献信息

• New PPARγ ligands based on 2-hydroxy-1,4-naphthoquinone: Computer-aided design, synthesis, and receptor-binding studies
  作者：Sandeep Sundriyal、Bhoomi Viswanad、Elumalai Bharathy、Poduri Ramarao、Asit K. Chakraborti、Prasad V. Bharatam

  DOI：10.1016/j.bmcl.2008.04.072

  日期：2008.6

  FlexX-based molecular docking study was employed to identify 2-hydroxy-1,4-naphthoquinone as a new 'acidic head group' for the design of a novel series of PPAR gamma ligands. To provide the proof of concept, designed molecules were synthesized and evaluated in a standard radioligand-binding assay. Out of eight molecules, four were found to bind to the murine PPAR gamma with IC(50) ranging from 0.2 to 56.2 mu M as compared to standard pioglitazone, with IC(50) of 0.7 mu M. (C) 2008 Elsevier Ltd. All rights reserved.