tert-butyl 7-[(6-carbamothioyl-1H-indazole-3-carbonyl)amino]heptanoate | 1025970-55-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡唑类
• 英文名称: tert-butyl 7-[(6-carbamothioyl-1H-indazole-3-carbonyl)amino]heptanoate
• CAS: 1025970-55-1
• 化学式: C₂₀H₂₈N₄O₃S
• 分子量: 404.533
• InChiKey: MUTZVARINVLJHG-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  28
• 可旋转键数：
  11
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  142
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  tert-butyl 7-[(6-carbamothioyl-1H-indazole-3-carbonyl)amino]heptanoate 在 ammonium acetate 、 碘甲烷 作用下， 生成 tert-butyl 7-[(6-carbamimidoyl-1H-indazole-3-carbonyl)amino]heptanoate
  参考文献：
  名称：

  Use of Conformationally Restricted Benzamidines as Arginine Surrogates in the Design of Platelet GPIIb-IIIa Receptor Antagonists

  摘要：

  The use of 5,6-bicyclic amidines as arginine surrogates in the design of a novel class of potent platelet glycoprotein IIb-IIIa receptor (GPIIb-IIIa) antagonists is described. The additional conformational restriction offered by the bicyclic nucleus results in 20-400-fold increases in potency compared to the freely flexible, acyclic benzamidine counterpart. The design, synthesis, structure-activity relationships (SAR), and in vitro activity of this novel class of GPIIb-IIIa antagonists are presented.

  DOI：

  10.1021/jm970020k
• 作为产物：
  描述：

  6-氰基吲哚 在 吡啶 、 盐酸 、 4-二甲氨基吡啶 、 sodium chlorite 、 sodium dihydrogenphosphate 、 TEA 、 硫化氢 、 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 、 sodium nitrite 作用下， 以 二氯甲烷 为溶剂， 反应 58.0h， 生成 tert-butyl 7-[(6-carbamothioyl-1H-indazole-3-carbonyl)amino]heptanoate
  参考文献：
  名称：

  Use of Conformationally Restricted Benzamidines as Arginine Surrogates in the Design of Platelet GPIIb-IIIa Receptor Antagonists

  摘要：

  The use of 5,6-bicyclic amidines as arginine surrogates in the design of a novel class of potent platelet glycoprotein IIb-IIIa receptor (GPIIb-IIIa) antagonists is described. The additional conformational restriction offered by the bicyclic nucleus results in 20-400-fold increases in potency compared to the freely flexible, acyclic benzamidine counterpart. The design, synthesis, structure-activity relationships (SAR), and in vitro activity of this novel class of GPIIb-IIIa antagonists are presented.

  DOI：

  10.1021/jm970020k