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。
• Discovery of small molecule isozyme non-specific inhibitors of mammalian acetyl-CoA carboxylase 1 and 2
  作者：Jeffrey W. Corbett、Kevin D. Freeman-Cook、Richard Elliott、Felix Vajdos、Francis Rajamohan、Darcy Kohls、Eric Marr、Hailong Zhang、Liang Tong、Meihua Tu、Sharad Murdande、Shawn D. Doran、Janet A. Houser、Wei Song、Christopher J. Jones、Steven B. Coffey、Leanne Buzon、Martha L. Minich、Kenneth J. Dirico、Susan Tapley、R. Kirk McPherson、Eliot Sugarman、H. James Harwood、William Esler

  DOI：10.1016/j.bmcl.2009.04.091

  日期：2010.4

  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.