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4-((4-(1H-benzo[d]imidazol-2-yl)phenyl)amino)-4-oxobutanoic acid | 27031-00-1

中文名称
——
中文别名
——
英文名称
4-((4-(1H-benzo[d]imidazol-2-yl)phenyl)amino)-4-oxobutanoic acid
英文别名
N-succinamsaeure;N-[4-(1H-benzoimidazol-2-yl)-phenyl]-succinamic acid;4-([4-(1H-Benzimidazol-2-yl)phenyl]amino)-4-oxobutanoic acid;4-[4-(1H-benzimidazol-2-yl)anilino]-4-oxobutanoic acid
4-((4-(1H-benzo[d]imidazol-2-yl)phenyl)amino)-4-oxobutanoic acid化学式
CAS
27031-00-1
化学式
C17H15N3O3
mdl
MFCD00395378
分子量
309.324
InChiKey
ARVPDCQNTCJVSU-UHFFFAOYSA-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):
    1.8
  • 重原子数:
    23
  • 可旋转键数:
    5
  • 环数:
    3.0
  • sp3杂化的碳原子比例:
    0.12
  • 拓扑面积:
    95.1
  • 氢给体数:
    3
  • 氢受体数:
    4

上下游信息

  • 上游原料
    中文名称 英文名称 CAS号 化学式 分子量

反应信息

  • 作为产物:
    描述:
    邻苯二胺 在 Eaton’s reagent 作用下, 以 四氢呋喃 为溶剂, 生成 4-((4-(1H-benzo[d]imidazol-2-yl)phenyl)amino)-4-oxobutanoic acid
    参考文献:
    名称:
    Structure-guided design and development of novel benzimidazole class of compounds targeting DNA gyraseB enzyme of Staphylococcus aureus
    摘要:
    The gyraseB subunit of Staphylococcus aureus DNA gyrase is a well-established and validated target though less explored for the development of novel antimicrobial agents. Starting from the available structural information in PDB (3TTZ), we identified a novel series of benzimidazole used as inhibitors of DNA gyraseB with low micromolar inhibitory activity by employing structure-based drug design strategy. Subsequently, this chemical class of DNA gyrase inhibitors was extensively investigated biologically through in vitro assays, biofilm inhibition assays, cytotoxicity, and in vivo studies. The binding affinity of the most potent inhibitor 10 was further ascertained biophysically through differential scanning fluorimetry. Further, the most potent analogues did not show any signs of cardiotoxicity in Zebra fish ether-a-go-go-related gene (zERG), a major breakthrough among the previously reported cardiotoxic gyraseB inhibitors. (C) 2014 Elsevier Ltd. All rights reserved.
    DOI:
    10.1016/j.bmc.2014.09.008
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文献信息

  • COMPOUNDS AND METHODS FOR MODULATING MITOCHONDRIAL METABOLISM AND REACTIVE OXYGEN SPECIES PRODUCTION
    申请人:Buck Institute for Research on Aging
    公开号:US20140128352A1
    公开(公告)日:2014-05-08
    Compounds that modulate mitochondrial reactive oxygen species (ROS) production are provided. The compounds may modulate ROS production at defined sites without also altering energy production. Methods of using and identifying such compounds are also provided.
  • Structure-guided design and development of novel benzimidazole class of compounds targeting DNA gyraseB enzyme of Staphylococcus aureus
    作者:Renuka Janupally、Variam Ullas Jeankumar、Karyakulam Andrews Bobesh、Vijay Soni、Parthiban Brindha Devi、Venkat Koushik Pulla、Priyanka Suryadevara、Keerthana Sharma Chennubhotla、Pushkar Kulkarni、Perumal Yogeeswari、Dharmarajan Sriram
    DOI:10.1016/j.bmc.2014.09.008
    日期:2014.11
    The gyraseB subunit of Staphylococcus aureus DNA gyrase is a well-established and validated target though less explored for the development of novel antimicrobial agents. Starting from the available structural information in PDB (3TTZ), we identified a novel series of benzimidazole used as inhibitors of DNA gyraseB with low micromolar inhibitory activity by employing structure-based drug design strategy. Subsequently, this chemical class of DNA gyrase inhibitors was extensively investigated biologically through in vitro assays, biofilm inhibition assays, cytotoxicity, and in vivo studies. The binding affinity of the most potent inhibitor 10 was further ascertained biophysically through differential scanning fluorimetry. Further, the most potent analogues did not show any signs of cardiotoxicity in Zebra fish ether-a-go-go-related gene (zERG), a major breakthrough among the previously reported cardiotoxic gyraseB inhibitors. (C) 2014 Elsevier Ltd. All rights reserved.
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