| 1064766-33-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• CAS: 1064766-33-1
• 化学式: C₈H₈N₄O₂S
• 分子量: 224.243
• InChiKey: GGDDNJSFWJIEOF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.42
• 重原子数：
  15.0
• 可旋转键数：
  3.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  104.1
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  (2S)-2-[[(2R,3S)-2-[[2-[2-(2-bromo-1,1-dimethoxyethyl)-1,3-oxazol-4-yl]-5-phenyl-1,3-oxazole-4-carbonyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoic acid 、 在 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 20.0h， 以98%的产率得到2-[2-(2-bromo-1,1-dimethoxyethyl)-1,3-oxazol-4-yl]-N-[(2R,3S)-1-[[(2S)-1-[[4-(4-carbamothioyl-1,3-oxazol-2-yl)-1,3-oxazol-2-yl]methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-5-phenyl-1,3-oxazole-4-carboxamide
  参考文献：
  名称：

  Synthesis and Antitumor Activity of Mechercharmycin A Analogues

  摘要：

  Several analogues of the cytotoxic thiopeptide IB-01211 or mechercharmycin A (1) have been synthesized. The cytotoxicity of 1 and the synthesized analogues were evaluated against a panel of three human tumor cell lines. Thiopeptide 1 and the most active derivatives 2 and 3c were chosen for further studies on effects on cell cycle progression and induction of apoptosis. Interestingly, the inhibition of cell division and activation of a programmed cell death by apoptosis were detected.

  DOI：

  10.1021/jm800513w
• 作为产物：
  描述：

  在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 0.5h， 生成
  参考文献：
  名称：

  Synthesis and Antitumor Activity of Mechercharmycin A Analogues

  摘要：

  Several analogues of the cytotoxic thiopeptide IB-01211 or mechercharmycin A (1) have been synthesized. The cytotoxicity of 1 and the synthesized analogues were evaluated against a panel of three human tumor cell lines. Thiopeptide 1 and the most active derivatives 2 and 3c were chosen for further studies on effects on cell cycle progression and induction of apoptosis. Interestingly, the inhibition of cell division and activation of a programmed cell death by apoptosis were detected.

  DOI：

  10.1021/jm800513w