(S)-trans-N-3-{4-(2-aminocyclopropyl)phenoxy}-1-benzylcarbamoyl propylbenzamide hydrochloride | 1196053-11-8

• 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: (S)-trans-N-3-{4-(2-aminocyclopropyl)phenoxy}-1-benzylcarbamoyl propylbenzamide hydrochloride
• 英文别名: N-[(2S)-4-[4-(2-aminocyclopropyl)phenoxy]-1-(benzylamino)-1-oxobutan-2-yl]benzamide;hydrochloride
• CAS: 1196053-11-8
• 化学式: C₂₇H₂₉N₃O₃*ClH
• 分子量: 480.007
• InChiKey: PIBJDXQYCXAFEJ-OXHQXHLQSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.81
• 重原子数：
  34
• 可旋转键数：
  10
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  93.4
• 氢给体数：
  4
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  (S)-trans-{2-[4-(3-benzoylamino-3-benzylcarbamoylpropoxy)phenyl]}cyclopropyl tert-butyl carbamate 在 盐酸 作用下， 以 二氯甲烷 、 乙酸乙酯 为溶剂， 反应 4.0h， 以25%的产率得到(S)-trans-N-3-{4-(2-aminocyclopropyl)phenoxy}-1-benzylcarbamoyl propylbenzamide hydrochloride
  参考文献：
  名称：

  Identification of Cell-Active Lysine Specific Demethylase 1-Selective Inhibitors

  摘要：

  Lysine specific demethylase 1 (LSD1) plays a key role in the regulation of gene expression by removing the methyl groups from methylated Lys4 of histone H3 (H3K4). Here we report the identification of the first small-molecule LSD1-selective inhibitors. These inhibitors show in vivo H3K4-methylating activity and antiproliferative activity and should be useful as lead structures for anticancer drugs and as tools for studying the biological roles of LSD1.

  DOI：

  10.1021/ja907055q

文献信息

• Identification of Cell-Active Lysine Specific Demethylase 1-Selective Inhibitors
  作者：Rie Ueda、Takayoshi Suzuki、Koshiki Mino、Hiroki Tsumoto、Hidehiko Nakagawa、Makoto Hasegawa、Ryuzo Sasaki、Tamio Mizukami、Naoki Miyata

  DOI：10.1021/ja907055q

  日期：2009.12.9

  Lysine specific demethylase 1 (LSD1) plays a key role in the regulation of gene expression by removing the methyl groups from methylated Lys4 of histone H3 (H3K4). Here we report the identification of the first small-molecule LSD1-selective inhibitors. These inhibitors show in vivo H3K4-methylating activity and antiproliferative activity and should be useful as lead structures for anticancer drugs and as tools for studying the biological roles of LSD1.