[5-({3-[8-(trifluoromethyl)quinolin-4-yl]benzyl}amino)-1-naphthyl]acetic acid | 1009031-38-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: [5-({3-[8-(trifluoromethyl)quinolin-4-yl]benzyl}amino)-1-naphthyl]acetic acid
• 英文别名: 5-[3-[8-(Trifluoromethyl)-4-quinolyl]benzylamino]naphthalene-1-acetic acid；2-[5-[[3-[8-(trifluoromethyl)quinolin-4-yl]phenyl]methylamino]naphthalen-1-yl]acetic acid
• CAS: 1009031-38-2
• 化学式: C₂₉H₂₁F₃N₂O₂
• 分子量: 486.493
• InChiKey: YLJKCCPSAPDTDJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.9
• 重原子数：
  36
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  62.2
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  alkaline earth salt of/the/ methylsulfuric acid 在 lithium hydroxide 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 生成 [5-({3-[8-(trifluoromethyl)quinolin-4-yl]benzyl}amino)-1-naphthyl]acetic acid
  参考文献：
  名称：

  Carboxylic acid based quinolines as liver X receptor modulators that have LXRβ receptor binding selectivity

  摘要：

  A series of potent and binding selective LXR beta agonists was developed using the previously reported non-selective LXR ligand WAY-254011 as a structural template. With the aid of molecular modeling, it was found that 2,3-diMe-Ph, 2,5-diMe-Ph, and naphthalene substituted quinoline acetic acids (such as quinoline 33, 37, and 38) showed selectivity for LXR beta over LXR alpha in binding assays. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.11.013

文献信息

• Quinoline Acids
  申请人：Wrobel Jay E.

  公开号：US20090069373A1

  公开（公告）日：2009-03-12

  This invention relates generally to quinoline-based modulators of Liver X receptors (LXRs) and related methods.

  这项发明通常涉及喹啉基调节肝X受体（LXRs）的调节剂和相关方法。
• Carboxylic acid based quinolines as liver X receptor modulators that have LXRβ receptor binding selectivity
  作者：Baihua Hu、Elaine Quinet、Rayomand Unwalla、Mike Collini、James Jetter、Rebecca Dooley、Diane Andraka、Lisa Nogle、Dawn Savio、Anita Halpern、Annika Goos-Nilsson、Anna Wilhelmsson、Ponnal Nambi、Jay Wrobel

  DOI：10.1016/j.bmcl.2007.11.013

  日期：2008.1

  A series of potent and binding selective LXR beta agonists was developed using the previously reported non-selective LXR ligand WAY-254011 as a structural template. With the aid of molecular modeling, it was found that 2,3-diMe-Ph, 2,5-diMe-Ph, and naphthalene substituted quinoline acetic acids (such as quinoline 33, 37, and 38) showed selectivity for LXR beta over LXR alpha in binding assays. (C) 2007 Elsevier Ltd. All rights reserved.