5-methoxy-1''-(2-phenyl-1H-benzo[d]imidazole-5-carbonyl)spiro[chroman-2,4''-piperidin]-4-one | 1031414-84-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: 5-methoxy-1''-(2-phenyl-1H-benzo[d]imidazole-5-carbonyl)spiro[chroman-2,4''-piperidin]-4-one
• 英文别名: 5-methoxy-1'-(2-phenyl-3H-benzimidazole-5-carbonyl)spiro[3H-chromene-2,4'-piperidine]-4-one
• CAS: 1031414-84-2
• 化学式: C₂₈H₂₅N₃O₄
• 分子量: 467.524
• InChiKey: NJMOIBQTBYWGGX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.1
• 重原子数：
  35
• 可旋转键数：
  3
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  84.5
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  2-苯基-3H-苯并咪唑-5-羧酸 、 1-(2-羟基-6-甲氧基苯基)乙基-1-酮 、 N-叔丁氧羰基-4-哌啶酮 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-phenyl-1H-benzo[d]imidazole-5-carbonyl)spiro[chroman-2,4''-piperidin]-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

文献信息

• Spiroketone Acetyl-CoA Carboxylase Inhibitors
  申请人：Corbett Jeffrey Wayne

  公开号：US20090270435A1

  公开（公告）日：2009-10-29

  The invention provides compounds of Formula (1) or a pharmaceutically acceptable salt of said compound, wherein R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , R 7 , R 8 and R 9 are as described herein; pharmaceutical compositions thereof; and the use thereof in treating mammals suffering from the condition of being overweight.

  本发明提供了式（1）的化合物或其药学上可接受的盐，其中R1、R2、R3、R4、R5、R6、R7、R8和R9如本文所述；其药物组成物；以及将其用于治疗患有超重症的哺乳动物。