2-(1,1'-biphenyl-3,3'-ditert-butyl-4'-[2-(dimethylamino)ethoxy]-4-oxy)acetic acid hydrochloride | 1188335-85-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 2-(1,1'-biphenyl-3,3'-ditert-butyl-4'-[2-(dimethylamino)ethoxy]-4-oxy)acetic acid hydrochloride
• 英文别名: 2-[2-Tert-butyl-4-[3-tert-butyl-4-[2-(dimethylamino)ethoxy]phenyl]phenoxy]acetic acid;hydrochloride
• CAS: 1188335-85-4
• 化学式: C₂₆H₃₇NO₄*ClH
• 分子量: 464.045
• InChiKey: ZLZMUEFKIUWDPV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.77
• 重原子数：
  32
• 可旋转键数：
  10
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  59
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  2-叔丁基苯酚 在 bis-triphenylphosphine-palladium(II) chloride 、 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 tetra-N-butylammonium tribromide 、 sodium carbonate 、 potassium carbonate 、 三苯基膦 、 sodium hydroxide 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 氯仿 、 水 、 丙酮 为溶剂， 生成 2-(1,1'-biphenyl-3,3'-ditert-butyl-4'-[2-(dimethylamino)ethoxy]-4-oxy)acetic acid hydrochloride
  参考文献：
  名称：

  3,3′-Disubstituted bipolar biphenyls as inhibitors of nuclear receptor coactivator binding

  摘要：

  A series of bipolar biphenyl compounds was synthesized as proteomimetic analogs of the LXXLL pentapeptide motif responsible for the binding of coactivator proteins to the nuclear hormone receptor coactivator binding domain. These compounds were subjected to multiple in vitro assays to evaluate their effectiveness as competitive binding inhibitors. The results from this initial study indicate that these proteomimetics possess the ability to inhibit this protein-protein interaction. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.09.007

文献信息

• Synthesis of Biphenyl Proteomimetics as Estrogen Receptor-α Coactivator Binding Inhibitors
  作者：Anna B. Williams、Patrick T. Weiser、Robert N. Hanson、Jillian R. Gunther、John A. Katzenellenbogen

  DOI：10.1021/ol901999f

  日期：2009.12.3

  A novel series of biphenyl proteomimetic compounds were designed as estrogen receptor-alpha (ER alpha) coactivator binding Inhibitors. Synthesis was accomplished through a convergent approach, employing Suzuki coupling chemistry to ligate the Individual modular units. Initial biological results support the ability of these compounds to compete for the ER alpha coactivator binding groove.
• 3,3′-Disubstituted bipolar biphenyls as inhibitors of nuclear receptor coactivator binding
  作者：Patrick T. Weiser、Anna B. Williams、Ching-Yi Chang、Donald P. McDonnell、Robert N. Hanson

  DOI：10.1016/j.bmcl.2012.09.007

  日期：2012.11

  A series of bipolar biphenyl compounds was synthesized as proteomimetic analogs of the LXXLL pentapeptide motif responsible for the binding of coactivator proteins to the nuclear hormone receptor coactivator binding domain. These compounds were subjected to multiple in vitro assays to evaluate their effectiveness as competitive binding inhibitors. The results from this initial study indicate that these proteomimetics possess the ability to inhibit this protein-protein interaction. (C) 2012 Elsevier Ltd. All rights reserved.