Benzaldehyde, 3,4,5-trichloro-2-hydroxy | 93215-69-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: Benzaldehyde, 3,4,5-trichloro-2-hydroxy
• 英文别名: 3,4,5-trichloro-2-hydroxybenzaldehyde
• CAS: 93215-69-1
• 化学式: C₇H₃Cl₃O₂
• 分子量: 225.459
• InChiKey: ANYFLEKYWKDBDE-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  4,4,4-三氟巴豆酸乙酯 、 Benzaldehyde, 3,4,5-trichloro-2-hydroxy 生成 (1aS,1bS,4aS,8R,8aS,9S,9aS)-12-ethyl-8-isopropyl-1a-methyl-1a,7,8,9a-tetrahydro-2H,4H,6H,9H-4a,8a-(epiminomethano)-1b,9-epoxycyclopenta[4,5]oxireno[2',3':7,8]cycloocta[1,2-c]furan-6,11-dione
  参考文献：
  名称：

  The novel benzopyran class of selective cyclooxygenase-2 inhibitors-part I: The first clinical candidate

  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. 5c-(S) (SD-8381) was advanced into clinical studies due to its superior in vivo potency. The high plasma protein binding (>99% bound) of 5c-(S) has resulted in a surprisingly long human half life t(1/2) = 360 h. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.07.053

文献信息

• 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。
• SUBSTITUTED BENZOPYRAN DERIVATIVES FOR THE TREATMENT OF INFLAMMATION
  申请人：G.D. SEARLE & CO.

  公开号：EP0977748B1

  公开（公告）日：2003-03-26
• ANTIANGIOGENIC COMBINATION THERAPY FOR THE TREATMENT OF CANCER
  申请人：Pharmacia Corporation

  公开号：EP1414526A2

  公开（公告）日：2004-05-06
• [EN] ANTIANGIOGENIC COMBINATION THERAPY FOR THE TREATMENT OF CANCER<br/>[FR] POLYTHERAPIE ANTI-ANGIOGENIQUE POUR LE TRAITEMENT DU CANCER
  申请人：PHARMACIA CORP

  公开号：WO2002085459A2

  公开（公告）日：2002-10-31

  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.
• The novel benzopyran class of selective cyclooxygenase-2 inhibitors-part I: The first clinical candidate
  作者：Jane L. Wang、Jeffery Carter、James R. Kiefer、Ravi G. Kurumbail、Jennifer L. Pawlitz、David Brown、Susan J. Hartmann、Matthew J. Graneto、Karen Seibert、John J. Talley

  DOI：10.1016/j.bmcl.2010.07.053

  日期：2010.12

  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. 5c-(S) (SD-8381) was advanced into clinical studies due to its superior in vivo potency. The high plasma protein binding (>99% bound) of 5c-(S) has resulted in a surprisingly long human half life t(1/2) = 360 h. (C) 2010 Elsevier Ltd. All rights reserved.