methyl (E)-4-[4-[[4-(aminomethyl)phenyl]methylamino]butyl-hydroxyamino]-4-oxobut-2-enoate | 1439845-49-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: methyl (E)-4-[4-[[4-(aminomethyl)phenyl]methylamino]butyl-hydroxyamino]-4-oxobut-2-enoate
• CAS: 1439845-49-4
• 化学式: C₁₇H₂₅N₃O₄
• 分子量: 335.403
• InChiKey: KWPHHCWJTHCCGM-CMDGGOBGSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0
• 重原子数：
  24
• 可旋转键数：
  11
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  105
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  methyl (E)-4-[4-[[4-(aminomethyl)phenyl]methylamino]butyl-hydroxyamino]-4-oxobut-2-enoate 在 lithium hydroxide monohydrate 、 盐酸 作用下， 以 四氢呋喃 、 水 、 1,4-二氧六环 为溶剂， 反应 2.08h， 以0.016 g的产率得到(E)-4-((4-(4-(aminomethyl)benzylamino)butyl)(hydroxy)amino)-4-oxobut-2-enoic acid
  参考文献：
  名称：

  Quantitative Analysis of Histone Demethylase Probes Using Fluorescence Polarization

  摘要：

  We previously reported methylstat as a selective inhibitor of jumonji C domain-containing histone demethylases (JHDMs). Herein, we describe the synthesis of a fluorescent analogue of methylstat and its application as a tracer in fluorescence polarization assays. Using this format, we have evaluated the binding affinities of several known JHDM probes, as well as the. native cofactor and substrate of JHDM1A. This fluorophore allowed a highly robust and miniaturized competition assay sufficient for high-throughput screening.

  DOI：

  10.1021/jm3018628
• 作为产物：
  描述：

  4-胺甲基苯甲醇 在 sodium cyanoborohydride 、 戴斯-马丁氧化剂 、 溶剂黄146 、 三乙胺 、 三氟乙酸 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 为溶剂， 反应 25.5h， 生成 methyl (E)-4-[4-[[4-(aminomethyl)phenyl]methylamino]butyl-hydroxyamino]-4-oxobut-2-enoate
  参考文献：
  名称：

  Quantitative Analysis of Histone Demethylase Probes Using Fluorescence Polarization

  摘要：

  We previously reported methylstat as a selective inhibitor of jumonji C domain-containing histone demethylases (JHDMs). Herein, we describe the synthesis of a fluorescent analogue of methylstat and its application as a tracer in fluorescence polarization assays. Using this format, we have evaluated the binding affinities of several known JHDM probes, as well as the. native cofactor and substrate of JHDM1A. This fluorophore allowed a highly robust and miniaturized competition assay sufficient for high-throughput screening.

  DOI：

  10.1021/jm3018628

文献信息

• HISTONE DEMETHYLASE INHIBITORS AND METHODS FOR USING THE SAME
  申请人：Wang Xiang

  公开号：US20130137720A1

  公开（公告）日：2013-05-30

  The present invention provides compounds, or derivatives or prodrugs thereof, that comprise a methyllysine mimic, and an α-ketoglutarate mimic that are attached through a linker and methods for using and producing the same. In some embodiments, compounds of the invention are of the formula: M-L-K, or a derivative or a prodrug thereof, wherein M is a methyllysine mimic, L is a linker, and K is an α-ketoglutarate mimic.

  本发明提供了一种化合物，或其衍生物或前药，包括一个甲基赖氨酸模拟物和一个α-酮戊二酸模拟物，它们通过一个连接器连接，以及使用和生产同一的方法。在某些实施例中，发明的化合物为公式：M-L-K，或其衍生物或前药，其中M是甲基赖氨酸模拟物，L是连接器，K是α-酮戊二酸模拟物。
• US8735622B2
  申请人：——

  公开号：US8735622B2

  公开（公告）日：2014-05-27
• Quantitative Analysis of Histone Demethylase Probes Using Fluorescence Polarization
  作者：Wenqing Xu、Jessica D. Podoll、Xuan Dong、Anthony Tumber、Udo Oppermann、Xiang Wang

  DOI：10.1021/jm3018628

  日期：2013.6.27

  We previously reported methylstat as a selective inhibitor of jumonji C domain-containing histone demethylases (JHDMs). Herein, we describe the synthesis of a fluorescent analogue of methylstat and its application as a tracer in fluorescence polarization assays. Using this format, we have evaluated the binding affinities of several known JHDM probes, as well as the. native cofactor and substrate of JHDM1A. This fluorophore allowed a highly robust and miniaturized competition assay sufficient for high-throughput screening.