N-(1-(3-bromophenylamino)-4-cyanoisoquinolin-7-yl)-4-(dimethylamino)butanamide | 1262533-08-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: N-(1-(3-bromophenylamino)-4-cyanoisoquinolin-7-yl)-4-(dimethylamino)butanamide
• 英文别名: N-[1-(3-bromoanilino)-4-cyanoisoquinolin-7-yl]-4-(dimethylamino)butanamide
• CAS: 1262533-08-3
• 化学式: C₂₂H₂₂BrN₅O
• 分子量: 452.354
• InChiKey: JFEJSBHDIHUJSI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.9
• 重原子数：
  29
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.23
• 拓扑面积：
  81
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  7-amino-1-(3-bromophenylamino)isoquinoline-4-carbonitrile 、 4-(二甲胺基)丁酸 盐酸盐 在 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 三乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 48.5h， 以74%的产率得到N-(1-(3-bromophenylamino)-4-cyanoisoquinolin-7-yl)-4-(dimethylamino)butanamide
  参考文献：
  名称：

  Synthesis and biological evaluation of 7-substituted-1-(3-bromophenylamino)isoquinoline-4-carbonitriles as inhibitors of myosin light chain kinase and epidermal growth factor receptor

  摘要：

  Here we present the synthesis and biological activity of a series of 7-substituted-1-(3-bromophenylamino)isoquinoline-4-carbonitriles as inhibitors of myosin light chain kinase (MLCK) and the epidermal growth factor receptor kinase (EGFR). The inhibitory effect of these molecules was found to be dependent on the nature of the substituents at the 7-position of the isoquinoline scaffold. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2010.11.007

文献信息

• Synthesis and biological evaluation of 7-substituted-1-(3-bromophenylamino)isoquinoline-4-carbonitriles as inhibitors of myosin light chain kinase and epidermal growth factor receptor
  作者：Haridas B. Rode、Martin L. Sos、Christian Grütter、Stefanie Heynck、Jeffrey R. Simard、Daniel Rauh

  DOI：10.1016/j.bmc.2010.11.007

  日期：2011.1

  Here we present the synthesis and biological activity of a series of 7-substituted-1-(3-bromophenylamino)isoquinoline-4-carbonitriles as inhibitors of myosin light chain kinase (MLCK) and the epidermal growth factor receptor kinase (EGFR). The inhibitory effect of these molecules was found to be dependent on the nature of the substituents at the 7-position of the isoquinoline scaffold. (C) 2010 Elsevier Ltd. All rights reserved.