2-[4-({3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy}methyl)phenyl]-2-prop-2-yn-1-yl-4-pentynoic acid | 854771-87-2

• 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: 2-[4-({3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy}methyl)phenyl]-2-prop-2-yn-1-yl-4-pentynoic acid
• 英文别名: 2-[4-({3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy}methyl)phenyl]-2-prop-2-yn-1-ylpent-4-ynoic acid；[4-({3-[3-BENZOYL-8-(TRIFLUOROMETHYL)QUINOLIN-4-YL]PHENOXY}METHYL)PHENYL]-2-PROP-2-YN-1-YLPENT-4-YNOIC ACID；2-[4-[[3-[3-Benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy]methyl]phenyl]-2-prop-2-ynylpent-4-ynoic acid
• CAS: 854771-87-2
• 化学式: C₃₈H₂₆F₃NO₄
• 分子量: 617.624
• InChiKey: AUZXYUZQKUMYSD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  8
• 重原子数：
  46
• 可旋转键数：
  10
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  76.5
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  在 lithium hydroxide 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 生成 2-[4-({3-[3-benzoyl-8-(trifluoromethyl)quinolin-4-yl]phenoxy}methyl)phenyl]-2-prop-2-yn-1-yl-4-pentynoic 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

• Quinolines useful in treating cardiovascular disease
  申请人：Collini D. Michael

  公开号：US20050131014A1

  公开（公告）日：2005-06-16

  This invention provides compounds of formula I that are useful in the treatment or inhibition of LXR mediated diseases.

  本发明提供了式I化合物的用途，它们在治疗或抑制LXR介导的疾病中是有用的。
• QUINOLINES USEFUL IN TREATING CARDIOVASCULAR DISEASE
  申请人：Wyeth, A Corporation of the State of Delaware

  公开号：EP1692111A2

  公开（公告）日：2006-08-23
• JP2007516258A
  申请人：——

  公开号：JP2007516258A

  公开（公告）日：2007-06-21
• US7576215B2
  申请人：——

  公开号：US7576215B2

  公开（公告）日：2009-08-18
• [EN] QUINOLINES USEFUL IN TREATING CARDIOVASCULAR DISEASE<br/>[FR] QUINOLINES CONVENANT POUR LE TRAITEMENT DE MALADIES CARDIO-VASCULAIRES
  申请人：WYETH CORP

  公开号：WO2005058834A2

  公开（公告）日：2005-06-30

  This invention provides compounds of formula (I) that are useful in the treatment or inhibition of LXR mediated diseases.