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PS 133 | 1180676-47-4

中文名称
——
中文别名
——
英文名称
PS 133
英文别名
(E)-5-(4-bromo-2-fluorophenyl)-3-phenylpent-2-enoic acid
PS 133化学式
CAS
1180676-47-4
化学式
C17H14BrFO2
mdl
——
分子量
349.199
InChiKey
TXZZTTXGFQGOTL-GXDHUFHOSA-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):
    5.1
  • 重原子数:
    21
  • 可旋转键数:
    5
  • 环数:
    2.0
  • sp3杂化的碳原子比例:
    0.12
  • 拓扑面积:
    37.3
  • 氢给体数:
    1
  • 氢受体数:
    3

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:
    ethyl 5-(4-bromo-2-fluorophenyl)-3-phenylpent-2-enoate 在 sodium hydroxide 、 盐酸 作用下, 以 乙醇 为溶剂, 反应 4.0h, 以82%的产率得到PS 133
    参考文献:
    名称:
    3,5-Diphenylpent-2-enoic Acids as Allosteric Activators of the Protein Kinase PDK1: Structure−Activity Relationships and Thermodynamic Characterization of Binding as Paradigms for PIF-Binding Pocket-Targeting Compounds†PDB code of 2Z with PDK1: 3HRF.
    摘要:
    The modulation of protein kinase activities by low molecular weight compounds is a major goal of current pharmaceutical developments. In this line, important efforts are directed to the development of drugs targeting the conserved ATP binding site. However, there is very little experience on targeting allosteric, regulatory sites, different from the ATP binding site, in protein kinases. Here we describe the synthesis, cell-free activation potency, and calorimetric binding analysis of 3,5-diphenylpent-2-enoic acids and derivatives as allosteric modulators of the phosphoinositide-dependent kinase-1 (PDK 1) catalytic activity. Our SAR results combined with thermodynamic binding analyses revealed both favorable binding enthalpy and entropy and confirmed the PIF-binding pocket of PDK I as a druggable site. In conclusion, we defined the minimal structural requirements for compounds to bind to the PIF-binding pocket and to act as allosteric modulators and identified two new lead structures (12Z and 13Z) with predominating binding enthalpy.
    DOI:
    10.1021/jm9001499
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文献信息

  • [EN] ALLOSTERIC PROTEIN KINASE MODULATORS<br/>[FR] MODULATEURS DE PROTÉINE KINASE ALLOSTÉRIQUE
    申请人:UNIV SAARLAND
    公开号:WO2010043711A1
    公开(公告)日:2010-04-22
    The invention provides specific small molecule compounds that allosterically regulate the activity or modulate protein-protein interactions of AGC protein kinases and the Aurora family of protein kinases, methods for their production, pharmaceutical compositions comprising same, and their use for preparing medicaments for the treatment and prevention of diseases related to abnormal activities of AGC protein kinases or of protein kinases of the Aurora family.
    该发明提供特定的小分子化合物,这些化合物能够变构调节AGC蛋白激酶的活性或调节Aurora家族蛋白激酶的蛋白-蛋白相互作用,提供这些化合物的制备方法,包含这些化合物的药物组合物,以及它们用于制备治疗和预防与AGC蛋白激酶或Aurora家族蛋白激酶异常活动相关疾病的药物的应用。
  • ALLOSTERIC PROTEIN KINASE MODULATORS
    申请人:Engel Matthias
    公开号:US20120046307A1
    公开(公告)日:2012-02-23
    The invention provides specific small molecule compounds that allosterically regulate the activity or modulate protein-protein interactions of AGC protein kinases and the Aurora family of protein kinases, methods for their production, pharmaceutical compositions comprising same, and their use for preparing medicaments for the treatment and prevention of diseases related to abnormal activities of AGC protein kinases or of protein kinases of the Aurora family.
    本发明提供了特定的小分子化合物,它们通过变构调节AGC蛋白激酶的活性或调节Aurora家族蛋白激酶的蛋白质-蛋白质相互作用,其生产方法,包含该化合物的药物组合物,以及它们用于制备治疗和预防与AGC蛋白激酶或Aurora家族蛋白激酶异常活动相关疾病的药物的应用。
  • Allosteric protein kinase modulators
    申请人:Universität des Saarlandes
    公开号:EP2177510A1
    公开(公告)日:2010-04-21
    The invention provides specific small molecule compounds that allosterically regulate the activity or modulate protein-protein interactions of AGC protein kinases and the Aurora family of protein kinases, methods for their production, pharmaceutical compositions comprising same, and their use for preparing medicaments for the treatment and prevention of diseases related to abnormal activities of AGC protein kinases or of protein kinases of the Aurora family.
    本发明提供了可异位调节 AGC 蛋白激酶和 Aurora 家族蛋白激酶活性或调节蛋白-蛋白相互作用的特异性小分子化合物、其生产方法、包含这些化合物的药物组合物,以及它们用于制备治疗和预防与 AGC 蛋白激酶或 Aurora 家族蛋白激酶异常活性相关疾病的药物的用途。
  • Reprogramming cells
    申请人:The Scripps Research Institute
    公开号:US10738281B2
    公开(公告)日:2020-08-11
    The present invention provides for methods, compositions, and kits for producing an induced pluripotent stem cell from a non-pluripotent mammalian cell using a 3′-phosphoinositide-dependent kinase-1 (PDK1) activator or a compound that promotes glycolytic metabolism as well as other small molecules.
    本发明提供了利用3′-磷酸肌醇依赖性激酶-1(PDK1)激活剂或促进糖代谢的化合物以及其他小分子,从非多能哺乳动物细胞中产生诱导多能干细胞的方法、组合物和试剂盒。
  • Compositions and methods for immune cell modulation in adoptive immunotherapies
    申请人:Fate Therapeutics, Inc.
    公开号:US11413309B2
    公开(公告)日:2022-08-16
    Compounds that either produced a higher proportion or greater absolute number of phenotypically identified nave, stem cell memory, central memory T cells, adaptive NK cells, and type I NKT cells are identified. Compositions and methods for modulating immune cells including T, NK, and NKT cells for adoptive cell therapies with improved efficacy are provided.
    翻译如下: 发现了一些化合物,这些化合物能够产生更高比例或绝对数量的表型鉴定的naïve T细胞、干细胞记忆T细胞、中央记忆T细胞、适应性NK细胞和I型NKT细胞。此外,还提供了调节免疫细胞(包括T细胞、NK细胞和NKT细胞)的组合物和方法,用于提高过继细胞疗法的疗效。
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