6,6-dimethyl-3-{5-methyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazol-4-yl}-1-phenyl-3-(trifluoromethyl)-3,5,6,7-tetrahydro-1H-indole-2,4-dione | 1067647-43-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 6,6-dimethyl-3-{5-methyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazol-4-yl}-1-phenyl-3-(trifluoromethyl)-3,5,6,7-tetrahydro-1H-indole-2,4-dione
• 英文别名: 3-[2,5-dihydro-3-methyl-5-oxo-1-(4-trifluoromethoxyphenyl)-1H-pyrazol-4-yl]-3,5,6,7-tetrahydro-6,6-dimethyl-1-phenyl-3-trifluoromethyl-1H-indole-2,4-dione；6,6-Dimethyl-3-(5-methyl-3-oxo-2-(4-(trifluoromethoxy)phenyl)-2,3-dihydro-1H-pyrazol-4-yl)-1-phenyl-3-(trifluoromethyl)-6,7-dihydro-1H-indole-2,4(3H,5H)-dione；6,6-dimethyl-3-[5-methyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-1H-pyrazol-4-yl]-1-phenyl-3-(trifluoromethyl)-5,7-dihydroindole-2,4-dione
• CAS: 1067647-43-1
• 化学式: C₂₈H₂₃F₆N₃O₄
• 分子量: 579.499
• InChiKey: XLEVMSDNWOWFNX-UHFFFAOYSA-N

物化性质

• 沸点：
  609.6±65.0 °C(Predicted)
• 密度：
  1.49±0.1 g/cm3(Predicted)
• 溶解度：
  DMSO：100 mg/mL（172.57 mM；需要超声波）

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  41
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  79
• 氢给体数：
  1
• 氢受体数：
  11

反应信息

• 作为产物：
  描述：

  2-[1,5-dihydro-3-methyl-5-oxo-1-(4-trifluoromethoxyphenyl)-4H-pyrazol-4-ylidene]-3,3,3-trifluoro-propanoic acid methyl ester 、 3-苯胺基-5,5-二甲基环己-2-烯-1-酮 以 氯仿 为溶剂， 反应 14.0h， 生成 6,6-dimethyl-3-{5-methyl-3-oxo-2-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1H-pyrazol-4-yl}-1-phenyl-3-(trifluoromethyl)-3,5,6,7-tetrahydro-1H-indole-2,4-dione
  参考文献：
  名称：

  Synthesis and Evaluation of a Novel Indoledione Class of Long Chain Fatty Acid Elongase 6 (ELOVL6) Inhibitors

  摘要：

  Novel indoledione derivatives were synthesized and evaluated as long chain fatty acid elongase 6 (ELOVL6) inhibitors. Systematic optimization of an indole class of lead 1 led to the identification of potent ELOVL6 selective inhibitors. Representative inhibitor 37 showed sustained plasma exposure and good liver penetrability in mice. After oral administration, 37 potently inhibited ELOVL6 activity in the liver in mice.

  DOI：

  10.1021/jm900391x

文献信息

• INDOLEDIONE DERIVATIVE
  申请人：MSD K.K.

  公开号：EP2145884B1

  公开（公告）日：2014-08-06
• INHIBITORS OF LONG AND VERY LONG CHAIN FATTY ACID METABOLISM AS BROAD SPECTRUM ANTI-VIRALS
  申请人：Koyuncu Emre

  公开号：US20130190381A1

  公开（公告）日：2013-07-25

  The present invention provides methods and compounds for treating viral infections using modulators of host cell enzymes relating to long chain fatty acid and lipid droplet metabolism. It includes a method of treating viral infections using triacsin C and its relatives, analogues and derivatives as well as other inhibitors of long chain fatty acid metabolism and lipid droplet metabolism.
• INHIBITORS OF LONG AND VERY LONG CHAIN FATTY ACID METABOLISM AS BROAD SPECTRUM ANTI-VIRALS
  申请人：THE TRUSTEES OF PRINCETON UNIVERSITY

  公开号：US20160271137A1

  公开（公告）日：2016-09-22

  The present invention provides methods and compounds for treating viral infections using modulators of host cell enzymes relating to long chain fatty acid and lipid droplet metabolism. It includes a method of treating viral infections using triacsin C and its relatives, analogues and derivatives as well as other inhibitors of long chain fatty acid metabolism and lipid droplet metabolism.
• US8106086B2
  申请人：——

  公开号：US8106086B2

  公开（公告）日：2012-01-31
• US9168269B2
  申请人：——

  公开号：US9168269B2

  公开（公告）日：2015-10-27