| 1241947-20-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• CAS: 1241947-20-5
• 化学式: C₂₇H₃₀Cl₂N₆O₂
• 分子量: 541.48
• InChiKey: JIIZFSTXFVCJIK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.06
• 重原子数：
  37.0
• 可旋转键数：
  7.0
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  91.08
• 氢给体数：
  1.0
• 氢受体数：
  8.0

反应信息

• 作为反应物：
  描述：

  、 对氟苯甲酰氯 在 吡啶 作用下， 以 二氯甲烷 为溶剂， 生成 N-(2-chloro-5-(1-(3-(4-(6-chloro-3-methyl-2-oxo-2,3-dihydro-1H-benzo[d]imidazol-1-yl)piperidin-1-yl)propyl)-6-oxo-1,6-dihydropyridazin-3-yl)benzyl)-4-fluorobenzamide
  参考文献：
  名称：

  Diazinones as P2 replacements for pyrazole-based cathepsin S inhibitors

  摘要：

  A pyridazin-4-one fragment 4 (hCatS IC(50) = 170 mu M) discovered through Tethering was modeled into cathepsin S and predicted to overlap in S2 with the tetrahydropyridinepyrazole core of a previously disclosed series of CatS inhibitors. This fragment served as a template to design pyridazin-3-one 12 (hCatS IC(50) = 430 nM), which also incorporates P3 and P5 binding elements. A crystal structure of 12 bound to Cys25Ser CatS led to the synthesis of the potent diazinone isomers 22 (hCatS IC(50) = 60 nM) and 27 (hCatS IC(50) = 40 nM). (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.05.086
• 作为产物：
  描述：

  在 氨 、 氢气 作用下， 以 乙醇 为溶剂， 生成
  参考文献：
  名称：

  Diazinones as P2 replacements for pyrazole-based cathepsin S inhibitors

  摘要：

  A pyridazin-4-one fragment 4 (hCatS IC(50) = 170 mu M) discovered through Tethering was modeled into cathepsin S and predicted to overlap in S2 with the tetrahydropyridinepyrazole core of a previously disclosed series of CatS inhibitors. This fragment served as a template to design pyridazin-3-one 12 (hCatS IC(50) = 430 nM), which also incorporates P3 and P5 binding elements. A crystal structure of 12 bound to Cys25Ser CatS led to the synthesis of the potent diazinone isomers 22 (hCatS IC(50) = 60 nM) and 27 (hCatS IC(50) = 40 nM). (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.05.086