3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]benzamide

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 肉桂酸及其衍生物
• 英文名称: 3-[(E)-3-(hydroxyamino)-3-oxoprop-1-enyl]-N-[(E)-(5-methylthiophen-2-yl)methylideneamino]benzamide
• 化学式: C₁₆H₁₅N₃O₃S
• 分子量: 329.4
• InChiKey: MJXNNLBLUZIBKS-FVKMJGKXSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  23
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  119
• 氢给体数：
  3
• 氢受体数：
  5

文献信息

• CLASS- AND ISOFORM-SPECIFIC HDAC INHIBITORS AND USES THEREOF
  申请人：President and Fellows of Harvard College

  公开号：US20150307444A1

  公开（公告）日：2015-10-29

  HDAC inhibitors of the general formula (I) and (II) and pharmaceutically acceptable salts thereof, as described herein, are useful as inhibitors of histone deacetylases or other deacetylases, and thus are useful for the treatment of various diseases and disorders associated with acetylase/deacetylase activity as described herein (e.g., cancer). In certain embodiments, the compounds of the invention selectively target either a class or isoform of the HDAC family. Another aspect of the invention provides an assay for determining the inhibitory effect of a test compound on an HDAC protein comprising: incubating the HDAC protein with a substrate of general formula (IIIc) in the presence of a test compound; and determining the activity of the HDAC protein.

  本发明提供的通式（I）和（II）的HDAC抑制剂及其药学上可接受的盐，作为组蛋白去乙酰化酶或其他去乙酰化酶的抑制剂，因此可用于治疗与去乙酰化酶活性相关的各种疾病和障碍，如本文所述（例如癌症）。在某些实施例中，本发明的化合物有选择性地靶向HDAC家族的某个类别或亚型。本发明的另一方面提供了一种用于确定试验化合物对HDAC蛋白的抑制作用的测定方法，包括：在试验化合物的存在下，将HDAC蛋白与通式（IIIc）的底物孵育，并确定HDAC蛋白的活性。
• CLASS-AND ISOFORM-SPECIFIC HDAC INHIBITORS AND USES THEREOF
  申请人：President and Fellows of Harvard College

  公开号：US20170267630A1

  公开（公告）日：2017-09-21

  HDAC inhibitors of the general formula (I) and (II) and pharmaceutically acceptable salts thereof, as described herein, are useful as inhibitors of histone deacetylases or other deacetylases, and thus are useful for the treatment of various diseases and disorders associated with acetylase/deacetylase activity as described herein (e.g., cancer). In certain embodiments, the compounds of the invention selectively target either a class or isoform of the HDAC family. Another aspect of the invention provides an assay for determining the inhibitory effect of a test compound on an HDAC protein comprising: incubating the HDAC protein with a substrate of general formula (IIIc) in the presence of a test compound; and determining the activity of the HDAC protein.
• US8716344B2
  申请人：——

  公开号：US8716344B2

  公开（公告）日：2014-05-06
• US9540317B2
  申请人：——

  公开号：US9540317B2

  公开（公告）日：2017-01-10