3-methoxycarbonyl-1,1',2-trimethylduocarmycin A

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: 3-methoxycarbonyl-1,1',2-trimethylduocarmycin A
• 英文别名: methyl (1R,12S)-4,5-dimethyl-7-oxo-10-(5,6,7-trimethoxy-1-methylindole-2-carbonyl)-5,10-diazatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-3-carboxylate
• 化学式: C₂₈H₂₉N₃O₇
• 分子量: 519.554
• InChiKey: KGGJSKYMEUXYOC-JMGYQRAPSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  38
• 可旋转键数：
  6
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  101
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  3-methoxycarbonyl-2-methylduocarmycin A 、 碘甲烷 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 3-methoxycarbonyl-1,1',2-trimethylduocarmycin A
  参考文献：
  名称：

  Studies on the active metabolite (DU-86) of KW-2189, a novel derivative of duocarmycin

  摘要：

  Some derivatives of DU-86 as an active metabolite of KW-2189, which is a novel duocarmycin derivative, have been synthesized and evaluated for the biological activity. The results suggested that the methylation of aromatic NH moiety showed extremely decreased anticellular and antitumor activity, demonstrating that the free NH moiety play an important role in the biological activity. Copyright (C) 1996 Elsevier Science Ltd

  DOI：

  10.1016/0960-894x(96)00388-5

文献信息

• Studies on the active metabolite (DU-86) of KW-2189, a novel derivative of duocarmycin
  作者：Satoru Nagamura、Eiji Kobayashi、Katsushige Gomi、Hiromitsu Saito

  DOI：10.1016/0960-894x(96)00388-5

  日期：1996.9

  Some derivatives of DU-86 as an active metabolite of KW-2189, which is a novel duocarmycin derivative, have been synthesized and evaluated for the biological activity. The results suggested that the methylation of aromatic NH moiety showed extremely decreased anticellular and antitumor activity, demonstrating that the free NH moiety play an important role in the biological activity. Copyright (C) 1996 Elsevier Science Ltd
• Antitumor antibiotics: Duocarmycins
  作者：Satoru Nagamura、Hiromitsu Saito

  DOI：10.1007/bf02317808

  日期：1998.12