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(S)-N-(3-aminobutyl)-2-(1-(3-bromo-4-cyanophenyl)-3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-2-yl)-N-isopropylacetamide | 1327336-87-7

中文名称
——
中文别名
——
英文名称
(S)-N-(3-aminobutyl)-2-(1-(3-bromo-4-cyanophenyl)-3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-2-yl)-N-isopropylacetamide
英文别名
——
(S)-N-(3-aminobutyl)-2-(1-(3-bromo-4-cyanophenyl)-3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-2-yl)-N-isopropylacetamide化学式
CAS
1327336-87-7
化学式
C27H35BrN4O2
mdl
——
分子量
527.504
InChiKey
PVAWBELAXGNBHK-KRWDZBQOSA-N
BEILSTEIN
——
EINECS
——
  • 物化性质
  • 计算性质
  • ADMET
  • 安全信息
  • SDS
  • 制备方法与用途
  • 上下游信息
  • 反应信息
  • 文献信息
  • 表征谱图
  • 同类化合物
  • 相关功能分类
  • 相关结构分类

计算性质

  • 辛醇/水分配系数(LogP):
    5.09
  • 重原子数:
    34.0
  • 可旋转键数:
    7.0
  • 环数:
    3.0
  • sp3杂化的碳原子比例:
    0.52
  • 拓扑面积:
    92.12
  • 氢给体数:
    1.0
  • 氢受体数:
    5.0

反应信息

  • 作为反应物:
    描述:
    (S)-N-(3-aminobutyl)-2-(1-(3-bromo-4-cyanophenyl)-3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-2-yl)-N-isopropylacetamidetris-(dibenzylideneacetone)dipalladium(0)双氧水R-(+)-1,1'-联萘-2,2'-双二苯膦 、 sodium hydroxide 、 sodium t-butanolate 作用下, 以 1,4-二氧六环乙醇二甲基亚砜甲苯 为溶剂, 生成 (16S)-5,5,9,16-tetramethyl-7,12-dioxo-13-propan-2-yl-2,13,17-triazatetracyclo[16.3.1.02,10.03,8]docosa-1(22),3(8),9,18,20-pentaene-19-carboxamide
    参考文献:
    名称:
    Macrocyclic lactams as potent Hsp90 inhibitors with excellent tumor exposure and extended biomarker activity
    摘要:
    A novel series of macrocyclic ortho-aminobenzamide Hsp90 inhibitors is reported. In continuation of our research in this area, macrocyclic amides and lactams were explored to reduce the risk of hERG liabilities. This effort culminated in the discovery of compound 38, which showed a favorable in vitro profile, and efficiently suppressed proliferation of several relevant cell lines. This compound showed prolonged Hsp90-inhibitory activity at least 24 h post-administration, consistent with elevated and prolonged exposure in the tumor. (C) 2011 Elsevier Ltd. All rights reserved.
    DOI:
    10.1016/j.bmcl.2011.03.112
  • 作为产物:
    描述:
    三氟乙酸 作用下, 以 二氯甲烷 为溶剂, 以100%的产率得到(S)-N-(3-aminobutyl)-2-(1-(3-bromo-4-cyanophenyl)-3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1H-indol-2-yl)-N-isopropylacetamide
    参考文献:
    名称:
    Macrocyclic lactams as potent Hsp90 inhibitors with excellent tumor exposure and extended biomarker activity
    摘要:
    A novel series of macrocyclic ortho-aminobenzamide Hsp90 inhibitors is reported. In continuation of our research in this area, macrocyclic amides and lactams were explored to reduce the risk of hERG liabilities. This effort culminated in the discovery of compound 38, which showed a favorable in vitro profile, and efficiently suppressed proliferation of several relevant cell lines. This compound showed prolonged Hsp90-inhibitory activity at least 24 h post-administration, consistent with elevated and prolonged exposure in the tumor. (C) 2011 Elsevier Ltd. All rights reserved.
    DOI:
    10.1016/j.bmcl.2011.03.112
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