1-(4-amino-2-((S)-3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl)-N,N-dibutyl-4-chloro-5-methyl-1H-pyrazole-3-carboxamide | 1124157-47-6

• 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: 1-(4-amino-2-((S)-3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl)-N,N-dibutyl-4-chloro-5-methyl-1H-pyrazole-3-carboxamide
• 英文别名: 1-[4-amino-2-[(3S)-3-(aminomethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-N,N-dibutyl-4-chloro-5-methylpyrazole-3-carboxamide
• CAS: 1124157-47-6
• 化学式: C₃₀H₃₉ClN₆O₂
• 分子量: 551.132
• InChiKey: LYJGXWXIUMTCJM-DEOSSOPVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  39
• 可旋转键数：
  10
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  111
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  四氢异喹啉 、 1-(4-amino-2-((S)-3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl)-N,N-dibutyl-4-chloro-5-methyl-1H-pyrazole-3-carboxamide 在 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 生成
  参考文献：
  名称：

  Tetrahydroisoquinoline amide substituted phenyl pyrazoles as selective Bcl-2 inhibitors

  摘要：

  Anti-apoptotic Bcl-2 protects cells from apoptosis by binding to pro-apoptotic members of the Bcl-2 family thereby playing a role in tumour survival in response to chemo- or radiation therapy. We describe a series of phenyl pyrazoles that have high affinity for Bcl-2 and rationalise the observed SAR by means of an X-ray crystal structure.

  DOI：

  10.1016/j.bmcl.2008.10.113
• 作为产物：
  描述：

  在 palladium 10% on activated carbon 、 氢气 作用下， 以 乙醇 为溶剂， 生成 1-(4-amino-2-((S)-3-(aminomethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl)-N,N-dibutyl-4-chloro-5-methyl-1H-pyrazole-3-carboxamide
  参考文献：
  名称：

  Tetrahydroisoquinoline amide substituted phenyl pyrazoles as selective Bcl-2 inhibitors

  摘要：

  Anti-apoptotic Bcl-2 protects cells from apoptosis by binding to pro-apoptotic members of the Bcl-2 family thereby playing a role in tumour survival in response to chemo- or radiation therapy. We describe a series of phenyl pyrazoles that have high affinity for Bcl-2 and rationalise the observed SAR by means of an X-ray crystal structure.

  DOI：

  10.1016/j.bmcl.2008.10.113

文献信息

• Tetrahydroisoquinoline amide substituted phenyl pyrazoles as selective Bcl-2 inhibitors
  作者：John Porter、Andrew Payne、Ben de Candole、Daniel Ford、Brian Hutchinson、Graham Trevitt、James Turner、Chloe Edwards、Clare Watkins、Ian Whitcombe、Jeremy Davis、Colin Stubberfield

  DOI：10.1016/j.bmcl.2008.10.113

  日期：2009.1

  Anti-apoptotic Bcl-2 protects cells from apoptosis by binding to pro-apoptotic members of the Bcl-2 family thereby playing a role in tumour survival in response to chemo- or radiation therapy. We describe a series of phenyl pyrazoles that have high affinity for Bcl-2 and rationalise the observed SAR by means of an X-ray crystal structure.