rac-(2-benzylpiperazin-1-yl)(2-phenoxy-1-phenyl-1H-indol-3-yl)methanone | 1174929-02-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯
• 英文名称: rac-(2-benzylpiperazin-1-yl)(2-phenoxy-1-phenyl-1H-indol-3-yl)methanone
• 英文别名: (2-benzylpiperazin-1-yl)-(2-phenoxy-1-phenylindol-3-yl)methanone
• CAS: 1174929-02-2
• 化学式: C₃₂H₂₉N₃O₂
• 分子量: 487.601
• InChiKey: NFNTVHLRWPVORV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.3
• 重原子数：
  37
• 可旋转键数：
  6
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.16
• 拓扑面积：
  46.5
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 rac-(2-benzylpiperazin-1-yl)(2-phenoxy-1-phenyl-1H-indol-3-yl)methanone
  参考文献：
  名称：

  Discovery and optimization of a new class of potent and non-chiral indole-3-carboxamide-based renin inhibitors

  摘要：

  Selective inhibition of the aspartyl protease renin has gained attraction as an interesting approach to control hypertension and associated cardiovascular risk factors given its unique position in the renin-angiotensin system. Using a combination of high-throughput screening, parallel synthesis, X-ray crystallography and structure-based design, we identified and optimized a novel series of potent and non-chiral indole-3-carboxamides with remarkable potency for renin. The most potent compound 5k displays an IC(50) value of 2 nM. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.08.092