(2-羟基-5-甲氧基苯基)-(1-苯基-1H-吡唑-4-基)-甲酮 | 68430-94-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: (2-羟基-5-甲氧基苯基)-(1-苯基-1H-吡唑-4-基)-甲酮
• 英文名称: (2-hydroxy-5-methoxy-phenyl)-(1-phenyl-1H-pyrazol-4-yl)-methanone
• 英文别名: (2-Hydroxy-5-methoxy-phenyl)-(1-phenyl-1H-pyrazol-4-yl)-methanone；(2-hydroxy-5-methoxyphenyl)-(1-phenylpyrazol-4-yl)methanone
• CAS: 68430-94-4
• 化学式: C₁₇H₁₄N₂O₃
• mdl: MFCD03973158
• 分子量: 294.31
• InChiKey: NYCPIJIUSJOOEV-UHFFFAOYSA-N

物化性质

• 溶解度：
  1.5 [ug/mL]

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  22
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.058
• 拓扑面积：
  64.4
• 氢给体数：
  1
• 氢受体数：
  4

安全信息

• 海关编码：
  2933199090

反应信息

• 作为反应物：
  描述：

  (2-羟基-5-甲氧基苯基)-(1-苯基-1H-吡唑-4-基)-甲酮 在 lithium hydroxide 、 potassium carbonate 作用下， 以 四氢呋喃 、 水 、 丙酮 为溶剂， 反应 12.0h， 生成 4-methoxy-2-(1-phenyl-1H-pyrazole-4-carbonyl)phenoxyacetic acid
  参考文献：
  名称：

  Novel Selective Orally Active CRTH2 Antagonists for Allergic Inflammation Developed from in Silico Derived Hits

  摘要：

  Hits from an in silico derived focused library for CRTH2 were transformed into highly selective antagonists with favorable ADME properties. Oral administration of 4-bromo-2-( 1-phenyl-1H-pyrazole-4-carbonyl) phenoxyacetic acid ( 19) inhibited peribronchial eosinophilia and mucus cell hyperplasia in a mouse model of allergic asthma, supporting the therapeutic potential of this novel compound class. In addition, this selective pharmacological tool compound provides further evidence for CRTH2 as a relevant therapeutic target for treatment of Th2- and eosinophil-related inflammation.

  DOI：

  10.1021/jm060657g
• 作为产物：
  描述：

  6-甲氧基-4-氧代-4H-苯并吡喃-3-甲醛 、 苯肼 在 氢氧化钾 作用下， 以 乙醇 为溶剂， 反应 0.12h， 生成 (2-羟基-5-甲氧基苯基)-(1-苯基-1H-吡唑-4-基)-甲酮
  参考文献：
  名称：

  Novel Selective Orally Active CRTH2 Antagonists for Allergic Inflammation Developed from in Silico Derived Hits

  摘要：

  Hits from an in silico derived focused library for CRTH2 were transformed into highly selective antagonists with favorable ADME properties. Oral administration of 4-bromo-2-( 1-phenyl-1H-pyrazole-4-carbonyl) phenoxyacetic acid ( 19) inhibited peribronchial eosinophilia and mucus cell hyperplasia in a mouse model of allergic asthma, supporting the therapeutic potential of this novel compound class. In addition, this selective pharmacological tool compound provides further evidence for CRTH2 as a relevant therapeutic target for treatment of Th2- and eosinophil-related inflammation.

  DOI：

  10.1021/jm060657g

文献信息

• GHOSH C. K.; MUKHOPADHYAY K. K., J. INDIAN CHEM. SOC., 1978, 55, NO 1, 52-55
  作者：GHOSH C. K.、 MUKHOPADHYAY K. K.

  DOI：——

  日期：——
• Novel Selective Orally Active CRTH2 Antagonists for Allergic Inflammation Developed from in Silico Derived Hits
  作者：Trond Ulven、Jean-Marie Receveur、Marie Grimstrup、Øystein Rist、Thomas M. Frimurer、Lars-Ole Gerlach、Jesper Mosolff Mathiesen、Evi Kostenis、Lena Uller、Thomas Högberg

  DOI：10.1021/jm060657g

  日期：2006.11.1

  Hits from an in silico derived focused library for CRTH2 were transformed into highly selective antagonists with favorable ADME properties. Oral administration of 4-bromo-2-( 1-phenyl-1H-pyrazole-4-carbonyl) phenoxyacetic acid ( 19) inhibited peribronchial eosinophilia and mucus cell hyperplasia in a mouse model of allergic asthma, supporting the therapeutic potential of this novel compound class. In addition, this selective pharmacological tool compound provides further evidence for CRTH2 as a relevant therapeutic target for treatment of Th2- and eosinophil-related inflammation.