N-methyl-4-[(2-{methyl[3-(pyridin-4-yl)phenyl]amino}-1H-1,3-benzodiazol-5-yl)oxy]pyridine-2-carboxamide | 1082051-94-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡啶及其衍生物
• 英文名称: N-methyl-4-[(2-{methyl[3-(pyridin-4-yl)phenyl]amino}-1H-1,3-benzodiazol-5-yl)oxy]pyridine-2-carboxamide
• 英文别名: N-methyl-4-[1-methyl-2-(3-pyridin-4-ylanilino)benzimidazol-5-yl]oxypyridine-2-carboxamide
• CAS: 1082051-94-2
• 化学式: C₂₆H₂₂N₆O₂
• 分子量: 450.5
• InChiKey: NELAFYWTTAJIPE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  34
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  94
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  4-(3-amino-4-methylamino-phenoxy)-pyridine-2-carboxylic acid methylamide 、 4-(3-Isothiocyanatophenyl)pyridine 在 甲醇 作用下， 反应 32.0h， 生成 N-methyl-4-[(2-{methyl[3-(pyridin-4-yl)phenyl]amino}-1H-1,3-benzodiazol-5-yl)oxy]pyridine-2-carboxamide
  参考文献：
  名称：

  Design and Synthesis of Orally Bioavailable Benzimidazoles as Raf Kinase Inhibitors

  摘要：

  A series of arylaminobenzimidazoles was designed and synthesized as Raf kinase inhibitors. Exploration of the structure-activity relationship resulted in compounds that are potent in vitro and show desirable in vivo properties.

  DOI：

  10.1021/jm801050k

文献信息

• US8299108B2
  申请人：——

  公开号：US8299108B2

  公开（公告）日：2012-10-30
• Design and Synthesis of Orally Bioavailable Benzimidazoles as Raf Kinase Inhibitors
  作者：Savithri Ramurthy、Sharadha Subramanian、Mina Aikawa、Payman Amiri、Abran Costales、Jeff Dove、Susan Fong、Johanna M. Jansen、Barry Levine、Sylvia Ma、Christopher M. McBride、Jonah Michaelian、Teresa Pick、Daniel J. Poon、Sandhya Girish、Cynthia M. Shafer、Darrin Stuart、Leonard Sung、Paul A. Renhowe

  DOI：10.1021/jm801050k

  日期：2008.11.27

  A series of arylaminobenzimidazoles was designed and synthesized as Raf kinase inhibitors. Exploration of the structure-activity relationship resulted in compounds that are potent in vitro and show desirable in vivo properties.