3-chloro-7-N-(3-methylbut-2-enyl)-2H-indazole-5,7-diamine | 1026253-06-4

• 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: 3-chloro-7-N-(3-methylbut-2-enyl)-2H-indazole-5,7-diamine
• CAS: 1026253-06-4
• 化学式: C₁₂H₁₅ClN₄
• 分子量: 250.731
• InChiKey: KUGZTCWGAPQIEJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  17
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  66.7
• 氢给体数：
  3
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-氯苯磺酰氯 、 3-chloro-7-N-(3-methylbut-2-enyl)-2H-indazole-5,7-diamine 在 吡啶 作用下， 生成 4-chloro-N-[3-chloro-7-(3-methylbut-2-enylamino)-1H-indazol-5-yl]benzenesulfonamide
  参考文献：
  名称：

  Structure-Based Design, Synthesis, and Antimicrobial Activity of Indazole-Derived SAH/MTA Nucleosidase Inhibitors

  摘要：

  The structure-based design, synthesis, and biological activity of a novel indazole-containing inhibitor series for S-adenosyl homocysteine/methylthioadenosine (SAH/MTA) nucleosidase are described. Use of 5-aminoindazole as the core scaffold provided a structure-guided series of low nanomolar inhibitors with broad-spectrum antimicrobial activity. The implementation of structure-based methodologies provided a 6000-fold increase in potency over a short timeline (several months) and an economy of synthesized compounds.

  DOI：

  10.1021/jm0302039
• 作为产物：
  描述：

  3-氯-5-硝基-1H-吲唑 在 ammonium sulfide 、 硫酸 、 硝酸 、 三乙酰氧基硼氢化钠 、 tin(ll) chloride 作用下， 以 乙醇 、 乙腈 为溶剂， 反应 0.5h， 生成 3-chloro-7-N-(3-methylbut-2-enyl)-2H-indazole-5,7-diamine
  参考文献：
  名称：

  Structure-Based Design, Synthesis, and Antimicrobial Activity of Indazole-Derived SAH/MTA Nucleosidase Inhibitors

  摘要：

  The structure-based design, synthesis, and biological activity of a novel indazole-containing inhibitor series for S-adenosyl homocysteine/methylthioadenosine (SAH/MTA) nucleosidase are described. Use of 5-aminoindazole as the core scaffold provided a structure-guided series of low nanomolar inhibitors with broad-spectrum antimicrobial activity. The implementation of structure-based methodologies provided a 6000-fold increase in potency over a short timeline (several months) and an economy of synthesized compounds.

  DOI：

  10.1021/jm0302039