5-methyl-5-[(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)methyl]imidazolidine-2,4-dione | 944837-26-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑烷类
• 英文名称: 5-methyl-5-[(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)methyl]imidazolidine-2,4-dione
• CAS: 944837-26-7
• 化学式: C₁₂H₁₂N₄O₃
• 分子量: 260.252
• InChiKey: UJIPOPYBPYUDID-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.8
• 重原子数：
  19
• 可旋转键数：
  2
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  91.4
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  rac-5-(aminomethyl)-5-methylimidazolidine-2,4-dione hydrochloride 、 3-溴甲基吡啶-2-羧酸甲酯 在 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 16.0h， 生成 5-methyl-5-[(7-oxo-5H-pyrrolo[3,4-b]pyridin-6-yl)methyl]imidazolidine-2,4-dione
  参考文献：
  名称：

  Discovery and SAR of hydantoin TACE inhibitors

  摘要：

  We disclose inhibitors of TNF-alpha converting enzyme (TACE) designed around a hydantoin zinc binding moiety. Crystal structures of inhibitors bound to TACE revealed monodentate coordination of the hydantoin to the zinc. SAR, X-ray, and modeling designs are described. To our knowledge, these are the first reported X-ray structures of TACE with a hydantoin zinc ligand. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.01.148

文献信息

• HYDANTOIN COMPOUNDS FOR THE TREATMENT OF INFLAMMATORY DISORDERS
  申请人：Merck Sharp & Dohme Corp.

  公开号：EP1973900B1

  公开（公告）日：2017-04-05
• Compounds for the treatment of inflammatory disorders
  申请人：Lavey J. Brian

  公开号：US20070265299A1

  公开（公告）日：2007-11-15

  This invention relates to compounds of the Formula (I): or a pharmaceutically acceptable salt, solvate or isomer thereof, which can be useful for the treatment of diseases or conditions mediated by MMPS, ADAMs, TACE, aggrecanase, TNF-α or combinations thereof.
• COMPOUNDS FOR THE TREATMENT OF INFLAMMATORY DISORDERS
  申请人：Lavey Brian J.

  公开号：US20100120838A1

  公开（公告）日：2010-05-13

  This invention relates to compounds of the Formula (I): or a pharmaceutically acceptable salt, solvate or isomer thereof, which can be useful for the treatment of diseases or conditions mediated by MMPs, ADAMs, TACE, aggrecanase, TNF-α or combinations thereof.
• US7683088B2
  申请人：——

  公开号：US7683088B2

  公开（公告）日：2010-03-23
• US8178553B2
  申请人：——

  公开号：US8178553B2

  公开（公告）日：2012-05-15