2-phenyl-2-(4-thioxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl)acetic acid

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 2-phenyl-2-(4-thioxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl)acetic acid
• 英文别名: 2-Phenyl-(4-thioxo-1,4-dihydro-pyrazolo [3,4-d]pyrimidin-5-yl)acetic acid；2-Phenyl-(4-thioxo-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl)acetic Acid；2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[3,4-d]pyrimidin-5-yl)acetic acid
• 化学式: C₁₃H₁₀N₄O₂S
• 分子量: 286.314
• InChiKey: CNMGTXABORZMJW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  20
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  114
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  4-甲氧基哌啶 、 2-phenyl-2-(4-thioxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl)acetic acid 在 (benzotriazo-1-yloxy)tris(dimethylamino)phosphonium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 12.5h， 以48%的产率得到1-(4-methoxypiperidin-1-yl)-2-phenyl-2-(4-thioxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl)ethan-1-one
  参考文献：
  名称：

  Functionalized Allopurinols Targeting Amyloid-Binding Alcohol Dehydrogenase Rescue Aβ-Induced Mitochondrial Dysfunction

  摘要：

  DOI：

  10.1021/acschemneuro.2c00246
• 作为产物：
  描述：

  2-Phenyl-(4-thioxo-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl)-acetic acid cyclohexyl ester 在 氢氧化钾 作用下， 以 甲醇 、 水 为溶剂， 生成 2-phenyl-2-(4-thioxo-1,4-dihydro-5H-pyrazolo[3,4-d]pyrimidin-5-yl)acetic acid
  参考文献：
  名称：

  Pyrazole compounds, pharmaceutical compositions, and methods for modulating or inhibiting ERAB or HADH2 activity

  摘要：

  由下式表示的吡唑化合物：1。这些吡唑化合物和含有它们的药物组合物可用于抑制ERAB或HADH2活性，并用于治疗ERAB、HADH2或淀粉样蛋白β介导的疾病和症状。

  公开号：

  US20020065292A1

文献信息

• Peptide mutant of human ERAB or HADH2, its X-ray crystal structure, and materials and method for identification of inhibitors thereof
  申请人：——

  公开号：US20020132319A1

  公开（公告）日：2002-09-19

  The identification, isolation and modification of human ERAB or HADH2 is described. A crystal structure of ERAB or HADH2 is described which may be used in the discovery, identification and characterization of inhibitors or modulators of ERAB or HADH2. This structure provides a three-dimensional description of binding sites of ERAB or HADH2 for structure-based design of inhibitors or modulators thereof as therapeutic agents, for example in the treatment of Alzheimer's disease).

  本文描述了人类ERAB或HADH2的鉴定、分离和修改。描述了ERAB或HADH2的晶体结构，可用于发现、鉴定和表征ERAB或HADH2的抑制剂或调节剂。该结构提供了ERAB或HADH2的结合位点的三维描述，可用于基于结构设计其抑制剂或调节剂作为治疗剂，例如在治疗阿尔茨海默病中。
• Fused pyrazole compounds, pharmaceutical compositions, and methods for modulating or inhibiting ERAB or HADH2 activity
  申请人：Abreo Melwyn A.

  公开号：US06964957B2

  公开（公告）日：2005-11-15

  Pyrazole compounds represented by the formula: are described. The pyrazole compounds and pharmaceutical compositions containing them may be used in inhibiting ERAB or HADH2 activity and in treating ERAB, HADH2 or amyloid-β mediated diseases and conditions.

  本文描述了由以下公式表示的吡唑化合物：这些吡唑化合物和含有它们的药物组合物可用于抑制ERAB或HADH2活性，并用于治疗ERAB、HADH2或淀粉样β介导的疾病和病况。
• Peptide mutant of human ERAB/HADH2, its X-ray crystal structure, and materials and method for identification of inhibitors thereof
  申请人：Agouron Pharmaceuticals, Inc.

  公开号：EP1223176A2

  公开（公告）日：2002-07-17

  The identification, isolation and modification of human ERAB or HADH2 is described. A crystal structure of ERAB or HADH2 is described which may be used in the discovery, identification and characterization of inhibitors or modulators of ERAB or HADH2. This structure provides a three-dimensional description of binding sites of ERAB or HADH2 for structure-based design of inhibitors or modulators thereof as therapeutic agents, for example in the treatment of Alzheimer's disease).

  描述了人类 ERAB 或 HADH2 的鉴定、分离和修饰。描述了 ERAB 或 HADH2 的晶体结构，该结构可用于发现、鉴定和表征 ERAB 或 HADH2 的抑制剂或调节剂。该结构提供了 ERAB 或 HADH2 结合位点的三维描述，用于基于结构设计作为治疗药物的抑制剂或调节剂，例如用于治疗阿尔茨海默病）。
• PYRAZOLE COMPOUNDS, PHARMACEUTICAL COMPOSITIONS, AND METHODS FOR MODULATING OR INHIBITING ERAB OR HADH2 ACTIVITY
  申请人：Agouron Pharmaceuticals, Inc.

  公开号：EP1311511A1

  公开（公告）日：2003-05-21
• US6964957B2
  申请人：——

  公开号：US6964957B2

  公开（公告）日：2005-11-15