5-methoxy-1'-(2-pyridin-2-yl-3H-benzimidazole-5-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one | 1224198-30-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: 5-methoxy-1'-(2-pyridin-2-yl-3H-benzimidazole-5-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
• CAS: 1224198-30-4
• 化学式: C₂₇H₂₄N₄O₄
• 分子量: 468.512
• InChiKey: XFQOJVQMPGVBGU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  35
• 可旋转键数：
  3
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.26
• 拓扑面积：
  97.4
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  1-(2-羟基-6-甲氧基苯基)乙基-1-酮 、 N-叔丁氧羰基-4-哌啶酮 、 2-(吡啶-2-基)-1H-苯并[d]咪唑-6-羧酸 在 四氢吡咯 、 盐酸 作用下， 以 甲苯 、 1,4-二氧六环 为溶剂， 生成 5-methoxy-1'-(2-pyridin-2-yl-3H-benzimidazole-5-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
  参考文献：
  名称：

  Discovery of small molecule isozyme non-specific inhibitors of mammalian acetyl-CoA carboxylase 1 and 2

  摘要：

  Screening Pfizer's compound library resulted in the identification of weak acetyl-CoA carboxylase inhibitors, from which were obtained rACC1 CT-domain co-crystal structures. Utilizing HTS hits and structure-based drug discovery, a more rigid inhibitor was designed and led to the discovery of sub-micromolar, spirochromanone non-specific ACC inhibitors. Low nanomolar, non-specific ACC-isozyme inhibitors that exhibited good rat pharmacokinetics were obtained from this chemotype. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.04.091