tert-butyl (S)-(2-(((3-((methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino)methyl)isoquinolin-4-yl)methyl)amino)-2-oxoethyl)carbamate | 1228073-70-8

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: tert-butyl (S)-(2-(((3-((methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino)methyl)isoquinolin-4-yl)methyl)amino)-2-oxoethyl)carbamate
• CAS: 1228073-70-8
• 化学式: C₂₈H₃₅N₅O₃
• 分子量: 489.618
• InChiKey: VBFPSNJDLWUQQE-DEOSSOPVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.28
• 重原子数：
  36.0
• 可旋转键数：
  7.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  96.45
• 氢给体数：
  2.0
• 氢受体数：
  6.0

反应信息

• 作为反应物：
  描述：

  tert-butyl (S)-(2-(((3-((methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino)methyl)isoquinolin-4-yl)methyl)amino)-2-oxoethyl)carbamate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Synthesis and SAR of novel isoquinoline CXCR4 antagonists with potent anti-HIV activity

  摘要：

  Using AMD070 as a starting point for structural modification, a novel series of isoquinoline CXCR4 antagonists was developed. A structure-activity scan of alternate lower heterocycles led to the 3-isoquinolinyl moiety as an attractive replacement for benzimidazole. Side chain optimization in the isoquinoline series led to a number of compounds with low nanomolar anti-HIV activities and promising rat PK properties. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.03.118
• 作为产物：
  描述：

  BOC-甘氨酸 、 (8S)-N-[[4-(aminomethyl)-3-isoquinolyl]methyl]-N-methyl-5,6,7,8-tetrahydroquinolin-8-amine 在 N,N-二异丙基乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 以 乙腈 为溶剂， 以72%的产率得到tert-butyl (S)-(2-(((3-((methyl(5,6,7,8-tetrahydroquinolin-8-yl)amino)methyl)isoquinolin-4-yl)methyl)amino)-2-oxoethyl)carbamate
  参考文献：
  名称：

  Synthesis and SAR of novel isoquinoline CXCR4 antagonists with potent anti-HIV activity

  摘要：

  Using AMD070 as a starting point for structural modification, a novel series of isoquinoline CXCR4 antagonists was developed. A structure-activity scan of alternate lower heterocycles led to the 3-isoquinolinyl moiety as an attractive replacement for benzimidazole. Side chain optimization in the isoquinoline series led to a number of compounds with low nanomolar anti-HIV activities and promising rat PK properties. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.03.118