2-Phenyl-(4-thioxo-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl)-acetic acid cyclohexyl ester

• 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-(4-thioxo-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl)-acetic acid cyclohexyl ester
• 英文别名: cyclohexyl 2-phenyl-2-(4-sulfanylidene-1H-pyrazolo[3,4-d]pyrimidin-5-yl)acetate
• 化学式: C₁₉H₂₀N₄O₂S
• 分子量: 368.459
• InChiKey: OVIUXQUUXNMHSB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  26
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  103
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  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
• 作为产物：
  描述：

  劳森试剂 以 5,5-dimethyl-1,3-cyclohexadiene 为溶剂， 生成 2-Phenyl-(4-thioxo-1,4-dihydro-pyrazolo[3,4-d]pyrimidin-5-yl)-acetic acid cyclohexyl ester
  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。
• 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
• [EN] PYRAZOLE COMPOUNDS, PHARMACEUTICAL COMPOSITIONS, AND METHODS FOR MODULATING OR INHIBITING ERAB OR HADH2 ACTIVITY<br/>[FR] COMPOSÉS DE PYRAZOLE, COMPOSITIONS PHARMACEUTIQUES, ET PROCÉDÉS DE MODULATION OU D'INHIBITION DE L'ACTIVITÉ ERAB OU HADH2
  申请人：AGOURON PHARMA

  公开号：WO2002016365A1

  公开（公告）日：2002-02-28

  Pyrazole compounds represented by the formula (I), 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.