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3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methyl-N-[2-methyl-4-(trifluoromethoxy)phenyl]-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]pyridin-2-amine | 491865-38-4

中文名称
——
中文别名
——
英文名称
3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methyl-N-[2-methyl-4-(trifluoromethoxy)phenyl]-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]pyridin-2-amine
英文别名
——
3-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-methyl-N-[2-methyl-4-(trifluoromethoxy)phenyl]-4-[3-(1,3-thiazol-2-yl)pyrazol-1-yl]pyridin-2-amine化学式
CAS
491865-38-4
化学式
C28H34F3N5O2SSi
mdl
——
分子量
589.757
InChiKey
XBWRUCQLAPKTFD-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):
    8.21
  • 重原子数:
    40
  • 可旋转键数:
    10
  • 环数:
    4.0
  • sp3杂化的碳原子比例:
    0.39
  • 拓扑面积:
    102
  • 氢给体数:
    1
  • 氢受体数:
    10

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
  • 下游产品
    中文名称 英文名称 CAS号 化学式 分子量

反应信息

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文献信息

  • Dihydropyrrole[2,3-<i>d</i>]pyridine Derivatives as Novel Corticotropin-Releasing Factor-1 Antagonists: Mapping of the Receptor Binding Pocket by in Silico Docking Studies
    作者:Romano Di Fabio、Roberto Arban、Giovanni Bernasconi、Simone Braggio、Frank E. Blaney、Anna M. Capelli、Emiliano Castiglioni、Daniele Donati、Elettra Fazzolari、Emiliangelo Ratti、Aldo Feriani、Stefania Contini、Gabriella Gentile、Damiano Ghirlanda、Fabio M. Sabbatini、Daniele Andreotti、Simone Spada、Carla Marchioro、Angela Worby、Yves St-Denis
    DOI:10.1021/jm800743q
    日期:2008.11.27
    In an effort to discover novel CRF-1 receptor antagonists exhibiting improved physicochemical properties, a dihydropirrole[2,3]pyridine scaffold was designed and explored in terms of the SAR of the substitution at the pendent phenyl ring and the nature of the heterocyclic moieties present in the upper region of the molecule. Selective and potent compounds have been discovered endowed with reduced ClogP with respect to compounds known in the literature. Of particular relevance was the finding that the in vitro affinity of the series was maintained by reducing the overall lipophilicity. The results achieved by this exploration enabled the formulation of a novel hypothesis on the nature of the receptor binding pocket of this class of CRF-1 receptor antagonists, making use of in silico docking studies of the putative nonpeptidic antagonist binding site set up in house by homology modeling techniques.
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