| 209608-46-8

• 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
• CAS: 209608-46-8
• 化学式: C₂₇H₃₅BrN₄O₄S
• 分子量: 591.569
• InChiKey: BSTKRNWOTRCIIP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.15
• 重原子数：
  37.0
• 可旋转键数：
  13.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.44
• 拓扑面积：
  101.98
• 氢给体数：
  3.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  在 吡啶 、 三聚氟氰 作用下， 以 二氯甲烷 为溶剂， 反应 17.0h， 生成 N-[3-[4-bromo-2-[3-(4-methylpiperazin-1-yl)propanoylamino]phenyl]sulfanylphenyl]-N'-[3-(2-nitrophenyl)sulfanylphenyl]heptanediamide
  参考文献：
  名称：

  Structure-activity relationships in 2-aminodiphenylsulfides against trypanothione reductase from Trypanosoma cruzi

  摘要：

  In order to establish structural elements responsible for inhibition of trypanothione reductase (TR) from Trypanosoma cruzi by 2-aminodiphenylsulfides, a series of dissymmetrical derivatives, corresponding to the replacement of one aromatic moiety by different amines, was synthesized. TR inhibition studies revealed the importance of the aromatic rings and of the amino groups in the side chains for potent inhibition. Quinonic moities were also introduced with the aim of acting as TR redox-cycling substrates. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00180-2
• 作为产物：
  描述：

  7-甲氧基-7-氧代庚酸 在 N-乙基哌啶 、 盐酸 、 氯化亚砜 、 TEA 、 铁粉 、 sodium carbonate 作用下， 以 四氢呋喃 、 甲醇 、 乙醇 、 二氯甲烷 为溶剂， 反应 46.0h， 生成
  参考文献：
  名称：

  Structure-activity relationships in 2-aminodiphenylsulfides against trypanothione reductase from Trypanosoma cruzi

  摘要：

  In order to establish structural elements responsible for inhibition of trypanothione reductase (TR) from Trypanosoma cruzi by 2-aminodiphenylsulfides, a series of dissymmetrical derivatives, corresponding to the replacement of one aromatic moiety by different amines, was synthesized. TR inhibition studies revealed the importance of the aromatic rings and of the amino groups in the side chains for potent inhibition. Quinonic moities were also introduced with the aim of acting as TR redox-cycling substrates. (C) 1998 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00180-2