(1S,4S,7S,10S,21R)-7-methyl-4,21-di(propan-2-yl)-12,13-dithia-2,5,8,16,20,23-hexazabicyclo[8.7.6]tricosane-3,6,9,17,19,22-hexone | 1072817-03-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (1S,4S,7S,10S,21R)-7-methyl-4,21-di(propan-2-yl)-12,13-dithia-2,5,8,16,20,23-hexazabicyclo[8.7.6]tricosane-3,6,9,17,19,22-hexone
• CAS: 1072817-03-8
• 化学式: C₂₂H₃₆N₆O₆S₂
• 分子量: 544.696
• InChiKey: BQGSXMCIOFPZCJ-CTTHAOKLSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.4
• 重原子数：
  36
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.73
• 拓扑面积：
  225
• 氢给体数：
  6
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  (1S,4S,7S,10S,21R)-4,7-bis(naphthalen-1-ylmethyl)-21-propan-2-yl-12,13-dithia-2,5,8,16,20,23-hexazabicyclo[8.7.6]tricosane-3,6,9,17,19,22-hexone 在 三异丙基硅烷 、 水 、 三氟乙酸 作用下， 反应 3.0h， 生成 (1S,4S,7S,10S,21R)-7-methyl-4,21-di(propan-2-yl)-12,13-dithia-2,5,8,16,20,23-hexazabicyclo[8.7.6]tricosane-3,6,9,17,19,22-hexone
  参考文献：
  名称：

  Efficient Solid-Phase Synthesis of FK228 Analogues as Potent Antitumoral Agents

  摘要：

  Novel structural analogues of a HDAC inhibitor FK228 have been synthesized by modifying the most synthetically challenging unit, (3S,4E)-3-hydroxy-7-mercaptoheptenoic acid, with simple isosteric substitutions. These changes did not alter the backbone structure from FK228 but enabled facile and rapid synthesis by using readily available starting materials and high-yielding reactions. FK228 analogues were examined for their antitumoral activity on a variety of human cancer cells and led to the identification of new potent compound.

  DOI：

  10.1021/jm800959f