6-[(Naphthalen-2-ylmethylamino)methyl]isoquinolin-1-amine | 1268605-39-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 6-[(Naphthalen-2-ylmethylamino)methyl]isoquinolin-1-amine
• CAS: 1268605-39-5
• 化学式: C₂₁H₁₉N₃
• 分子量: 313.402
• InChiKey: XSAQQLIEOJNCOI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  24
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  50.9
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  在 盐酸 、 水 、 溶剂黄146 作用下， 反应 24.0h， 生成 6-[(Naphthalen-2-ylmethylamino)methyl]isoquinolin-1-amine
  参考文献：
  名称：

  Fragment-based discovery of 6-substituted isoquinolin-1-amine based ROCK-I inhibitors

  摘要：

  Fragment-based NMR screening of a small literature focused library led to identification of a historical thrombin/FactorXa building block, 17A, that was found to be a ROCK-I inhibitor. In the absence of an X-ray structure, fragment growth afforded 6-substituted isoquinolin-1-amine derivatives which were profiled in the primary ROCK-I IMAP assay. Compounds 23A and 23E were selected as fragment optimized hits for further profiling. Compound 23A has similar ROCK-1 affinity, potency and cell based efficacy to the first generation ROCK inhibitors, however, it has a superior PK profile in C57 mouse. Compound 23E demonstrates the feasibility of improving ROCK-1 affinity, potency and cell based efficacy for the series, however, it has a poor PK profile relative to 23A. (C) 2010 Published by Elsevier Ltd.

  DOI：

  10.1016/j.bmcl.2010.11.060