4-bromo-N,N-diethyl-1-(2-((S)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl)-5-methyl-1H-pyrazole-3-carboxamide | 1124157-98-7

• 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: 4-bromo-N,N-diethyl-1-(2-((S)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl)-5-methyl-1H-pyrazole-3-carboxamide
• 英文别名: 4-bromo-N,N-diethyl-1-[2-[(3S)-3-(hydroxymethyl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]phenyl]-5-methylpyrazole-3-carboxamide
• CAS: 1124157-98-7
• 化学式: C₂₆H₂₉BrN₄O₃
• 分子量: 525.445
• InChiKey: MBRSVHOHDRQYGO-FQEVSTJZSA-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：
  4.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  78.7
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  (S)-(-)-1,2,3,4-四氢-3-异喹啉甲醇 、 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， 反应 16.0h， 生成 4-bromo-N,N-diethyl-1-(2-((S)-3-(hydroxymethyl)-1,2,3,4-tetrahydroisoquinoline-2-carbonyl)phenyl)-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.