6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-1-benzopyran-3-carboxylic acid | 215122-22-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并吡喃
• 英文名称: 6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-1-benzopyran-3-carboxylic acid
• 英文别名: (±)-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid；PAH-100；6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid；Ocarocoxib
• CAS: 215122-22-8
• 化学式: C₁₂H₆F₆O₄
• 分子量: 328.168
• InChiKey: CSOISVJKLBMNCK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  22
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  55.8
• 氢给体数：
  1
• 氢受体数：
  10

反应信息

• 作为反应物：
  描述：

  6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-1-benzopyran-3-carboxylic acid 生成 (2R)-6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-chromene-3-carboxylic acid
  参考文献：
  名称：

  [EN] SUBSTITUTED CYCLOPROPYL CHROMENE COMPOUNDS FOR USE IN THE TREATMENT AND PREVENTION OF INFLAMMATION RELATED CONDITIONS
  [FR] COMPOSES DE CYCLOPROPYL CHROMENE SUBSTITUES DESTINES A ETRE UTILISES DANS LE TRAITEMENT ET LA PREVENTION DE PATHOLOGIES LIEES A DES INFLAMMATIONS

  摘要：

  本发明涉及在与环氧合酶-2介导的疾病相关的情况治疗中具有效用的方法和化合物。特别感兴趣的化合物是由式（1）定义的苯并吡喃和它们的类似物，其中Z、X、R1、R2、R3和R4如规范中所述。

  公开号：

  WO2006040672A1
• 作为产物：
  描述：

  Ethyl 6-(trifluoromethoxy)-2-(trifluoromethyl)-2h-chromene-3-carboxylate 在 水 、 sodium hydroxide 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 生成 6-(trifluoromethoxy)-2-(trifluoromethyl)-2H-1-benzopyran-3-carboxylic acid
  参考文献：
  名称：

  The novel benzopyran class of selective cyclooxygenase-2 inhibitors. Part III: The three microdose candidates

  摘要：

  In this manuscript, we report the discovery of the substituted 2-trifluoromethyl-2H-benzopyran-3-carboxylic acids as a novel series of potent and selective cyclooxygenase-2 (COX-2) inhibitors. We provide the structure-activity relationships, optimization of design, testing criteria, and human half-life data. The challenge of a surprisingly long half-life (t(1/2) = 360 h) of the first clinical candidate 1 and human t(1/2) had been difficult to predict based on allometric scaling for this class of highly ppb compounds. We used a microdose strategy which led to the discovery of clinical agents 18c-(S), 29b-(S), and 34b-(S) with human half-life of 57, 13, and 11 h. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.07.059

文献信息

• Combination therapy for the treatment of cancer
  申请人：Pharmacia Corporation

  公开号：US20030216410A1

  公开（公告）日：2003-11-20

  The present invention relates to methods for treatment or prevention of neoplasia disorders using protein tyrosine kinase inhibitors in combination with cyclooxygenase inhibitors, in particular cyclooxygenase-2 selective inhibitors.

  本发明涉及使用蛋白酪氨酸激酶抑制剂与环氧合酶抑制剂，特别是环氧合酶-2选择性抑制剂，联合治疗或预防肿瘤性疾病的方法。
• Antiangiogenic combination therapy for the treatment of cancer
  申请人：——

  公开号：US20020103141A1

  公开（公告）日：2002-08-01

  The present invention provides combinations of a DNA topoisomerase I inhibiting agent and a selective COX-2 inhibiting agent for preventing, treating, and/or reducing the risk of developing a neoplasia disorder in a mammal.

  本发明提供了一种DNA拓扑异构酶I抑制剂和选择性COX-2抑制剂的组合物，用于预防、治疗和/或减少哺乳动物发生肿瘤性疾病的风险。
• Compositions of a cyclooxygenase-2 selective inhibitor and a sodium ion channel blocker for the treatment of pain, inflammation or inflammation mediated disorders
  申请人：Pharmacia Corporation

  公开号：US20040220187A1

  公开（公告）日：2004-11-04

  The present invention provides compositions and methods for the treatment of pain, inflammation or inflammation-mediated disorders in a subject. More particularly, the invention provides a combination therapy for the treatment of pain, inflammation or inflammation mediated disorders comprising the administration to a subject of a sodium ion channel blocker in combination with a cyclooxygenase-2 selective inhibitor.

  本发明提供了用于治疗疼痛、炎症或炎症介导性疾病的组合物和方法。更具体地，本发明提供了一种联合疗法，用于治疗疼痛、炎症或炎症介导性疾病，包括向受试者施用钠离子通道阻滞剂与环氧合酶-2选择性抑制剂的组合。
• Combination of a Cox-2 inhibitor and a DNA topoisomerase I inhibitor for treatment of neoplasia
  申请人：Masferrer L. Jaime

  公开号：US20050187172A1

  公开（公告）日：2005-08-25

  The present invention provides combinations of a Cox-2 inhibitor and a DNA topoisomerase inhibitor and methods of use thereof for preventing and/or treating neoplasia or or a neoplasia-related disorder in a subject.

  本发明提供了一种COX-2抑制剂和DNA拓扑异构酶抑制剂的组合物，以及它们的使用方法，用于预防和/或治疗受试者中的肿瘤或与肿瘤相关的疾病。
• Method for the treatment or prevention of dermatological disorders with a cyclooxygenase-2 inhibitor alone and in combination with a dermatological treatment agent and compositions therewith
  申请人：Pulaski P. Steven

  公开号：US20050014729A1

  公开（公告）日：2005-01-20

  A method for preventing or treating dermatological disorders and dermatological disorder-related complications in a subject involves a monotherapy with a Cox-2 inhibitor or a combination therapy with a Cox-2 inhibitor and a dermatological treatment agent. Also described are therapeutic compositions comprising a Cox-2 inhibitor and a dermatological treatment agent. Pharmaceutical compositions and kits for implementing the present method are also described.

  一种预防或治疗受试者的皮肤病和与皮肤病相关并发症的方法涉及使用Cox-2抑制剂进行单独治疗或与Cox-2抑制剂和皮肤治疗剂的联合治疗。还描述了包含Cox-2抑制剂和皮肤治疗剂的治疗组合物。还描述了用于实施本方法的药物组合物和工具包。