5-tert-butyl-2,4-dihydroxy-benzoic acid | 909871-42-7

• 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: 5-tert-butyl-2,4-dihydroxy-benzoic acid
• 英文别名: 5-tert-butyl-2,4-dihydroxybenzoic acid
• CAS: 909871-42-7
• 化学式: C₁₁H₁₄O₄
• 分子量: 210.23
• InChiKey: KZNQQFAQKTZPME-UHFFFAOYSA-N

物化性质

• 沸点：
  390.7±27.0 °C(Predicted)
• 密度：
  1.270±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  15
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  77.8
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  5-tert-butyl-2,4-dihydroxy-benzoic acid 、 溴甲苯 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 18.0h， 生成 Benzyl 5-tert-butyl-2,4-bis(phenylmethoxy)benzoate
  参考文献：
  名称：

  Discovery of (2,4-Dihydroxy-5-isopropylphenyl)-[5-(4-methylpiperazin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone (AT13387), a Novel Inhibitor of the Molecular Chaperone Hsp90 by Fragment Based Drug Design

  摘要：

  Inhibitors of the molecular chaperone heat shock protein 90 (Hsp90) are currently generating significant interest in clinical development as potential treatments for cancer. In a preceding publication (DOI: 10.1021/jm100059d ) we describe Astex's approach to screening fragments against Hsp90 and the subsequent optimization of two hits into leads with inhibitory activities in the low nanomolar range. This paper describes the structure guided optimization of the 2,4-dihydroxybenzamide lead molecule 1 and details some of the drug discovery strategies employed in the identification of AT13387 (35), which has progressed through preclinical development and is currently being tested in man.

  DOI：

  10.1021/jm100060b
• 作为产物：
  描述：

  2,4-二羟基苯甲酸 、 叔丁醇 在 硫酸 、 三氟乙酸 作用下， 反应 8.67h， 以68%的产率得到5-tert-butyl-2,4-dihydroxy-benzoic acid
  参考文献：
  名称：

  Derivatives of 3-(2,4-dihydroxyphenyl)-1,2,4-triazole useful in the treatment of cancer

  摘要：

  公开号：

  EP1857446B1

文献信息

• Novel Hsp90 Inhibitor
  申请人：Kuramochi Hiroshi

  公开号：US20080269218A1

  公开（公告）日：2008-10-30

  Disclosed is a triazole derivative represented by the general formula (1) below or a pharmacologically acceptable salt thereof. Also disclosed are a prodrug of such a triazole derivative and an HSP90 inhibitor containing any one of them as an active constituent. (1) (In the formula, X represents a halogen atom, an optionally substituted alkyl group, an optionally substituted alkenyl group or the like; Y represents a mercapto group, a hydroxyl group, an optionally substituted sulfonyl group, an optionally substituted amino group or the like; and R represents an optionally substituted aryl or amino group or the like.)

  本发明公开了一种由下述通式（1）表示的三唑衍生物或其药物可接受的盐。还公开了这种三唑衍生物的前药和含有其中任何一种作为活性成分的HSP90抑制剂。(1) （在公式中，X代表卤素原子，可选取代的烷基，可选取代的烯基或类似物; Y代表巯基，羟基，可选取代的磺酰基，可选取代的氨基或类似物; R代表可选取代的芳基或氨基或类似物。）
• HSP90 inhibitor
  申请人：Kuramochi Hiroshi

  公开号：US08399464B2

  公开（公告）日：2013-03-19

  Disclosed is a triazole derivative(s) represented by the general formula (1) below or a pharmacologically acceptable salt(s) thereof. Also disclosed are a prodrug(s) of such a triazole derivative(s) and an HSP90 inhibitor(s) containing any one of them as an active constituent. (1) (In the formula, X represents a halogen atom, an optionally substituted alkyl group, an optionally substituted alkynyl group or the like; Y represents a mercapto group, a hydroxyl group, an optionally substituted sulfonyl group, an optionally substituted amino group or the like; and R represents an optionally substituted aryl or alkyl group or the like.)

  本发明公开了一种由下式（1）表示的三唑衍生物或其药理学上可接受的盐。还公开了这种三唑衍生物的前药以及含有其中任何一种作为活性成分的HSP90抑制剂。（1）（在该式中，X代表卤素原子，可选取代的烷基，可选取代的炔基或类似物；Y代表巯基，羟基，可选取代的磺酰基，可选取代的氨基或类似物；R代表可选取代的芳基或烷基或类似物。）
• Novel HSP90 Inhibitor
  申请人：NIPPON KAYAKU KABUSHIKI KAISHA

  公开号：US20130116252A1

  公开（公告）日：2013-05-09

  Disclosed is a triazole derivative(s) represented by the general formula (1) below or a pharmacologically acceptable salt(s) thereof. Also disclosed are a prodrug(s) of such a triazole derivative(s) and an HSP90 inhibitor(s) containing any one of them as an active constituent. (1) (In the formula, X represents a halogen atom, an optionally substituted alkyl group, an optionally substituted alkynyl group or the like; Y represents a mercapto group, a hydroxyl group, an optionally substituted sulfonyl group, an optionally substituted amino group or the like; and R represents an optionally substituted aryl or alkyl group or the like.)

  本发明涉及一种由下式（1）表示的三唑衍生物或其药理学上可接受的盐。本发明还涉及此类三唑衍生物的前药以及含有其中任何一种作为活性成分的HSP90抑制剂。式中，X代表卤素原子，可选取代的烷基，可选取代的炔基或类似物；Y代表巯基，羟基，可选取代的磺酰基，可选取代的氨基或类似物；R代表可选取代的芳基或烷基或类似物。
• NOVEL HSP90 INHIBITOR
  申请人：NIPPON KAYAKU KABUSHIKI KAISHA

  公开号：EP1857446A1

  公开（公告）日：2007-11-21

  Disclosed is a triazole derivative represented by the general formula (1) below or a pharmacologically acceptable salt thereof. Also disclosed are a prodrug of such a triazole derivative and an HSP90 inhibitor containing any one of them as an active constituent. (1) (In the formula, X represents a halogen atom, an optionally substituted alkyl group, an optionally substituted alkenyl group or the like; Y represents a mercapto group, a hydroxyl group, an optionally substituted sulfonyl group, an optionally substituted amino group or the like; and R represents an optionally substituted aryl or amino group or the like.)

  本发明公开了如下通式(1)所代表的三唑衍生物或其药理学上可接受的盐。还公开了这种三唑衍生物的原药和含有其中任一种作为活性成分的 HSP90 抑制剂。(1)（式中，X代表卤原子、任选取代的烷基、任选取代的烯基或类似物；Y代表巯基、羟基、任选取代的磺酰基、任选取代的氨基或类似物；R代表任选取代的芳基或氨基或类似物）。
• US8399464B2
  申请人：——

  公开号：US8399464B2

  公开（公告）日：2013-03-19