ABT-963 | 468072-82-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: ABT-963
• 英文别名: 2-(3,4-Difluorophenyl)-4-(3-hydroxy-3-methylbutoxy)-5-(4-methylsulfinylphenyl)pyridazin-3-one
• CAS: 468072-82-4
• 化学式: C₂₂H₂₂F₂N₂O₄S
• 分子量: 448.49
• InChiKey: VAUMTYHKBRFOTN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  31
• 可旋转键数：
  7
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  98.4
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  3,4-二氟苯胺 在 Oxone 、 potassium phosphate 、 dipotassium hydrogenphosphate 、 水 、 氢溴酸 、 palladium diacetate 、 sodium hexamethyldisilazane 、 三苯基膦 、 sodium nitrite 作用下， 以 四氢呋喃 、 水 、 丙酮 为溶剂， 反应 7.5h， 生成 ABT-963
  参考文献：
  名称：

  An Efficient Multikilogram Synthesis of ABT-963:  A Selective COX-2 Inhibitor

  摘要：

  An efficient chemical process for the multikilogram synthesis of ABT-963 ( 3) is described. The potent and selective COX-2 inhibitor was prepared in four steps in 36% overall isolated yield from commercially available 3,4-difluoroaniline ( 4). The chemistry, which required no chromatography, involved a facile one-pot synthesis of the pyridazinone core, a selective alkoxylation, a high yielding Suzuki coupling, and a very efficient oxidation.

  DOI：

  10.1021/op060016v

文献信息

• [EN] A METHOD FOR THE TREATMENT, PREVENTION, OR INHIBITION OF A CNS DISORDER AND/OR PAIN AND INFLAMMATION USING A COMBINATION OF DULOXETINE, VENLAFAXINE OR ATOMOXETINE AND A CYCLOOXYGENASE-2 SELECTIVE INHIBITOR AND COMPOSITIONS THEREOF<br/>[FR] METHODE DE TRAITEMENT, DE PREVENTION OU D'INHIBITION D'UN TROUBLE DU SNC ET/OU DE LA DOULEUR ET D'UNE INFLAMMATION, AU MOYEN D'UNE COMBINAISON DE DULOXETINE, DE VENLAFAXINE OU D'ATOMOXETINE ET D'UN INHIBITEUR SELECTIF DE LA CYCLO-OXYGENASE-2 ET DE SES COMPOSITIONS
  申请人：PHARMACIA CORP

  公开号：WO2004060366A1

  公开（公告）日：2004-07-22

  A method of treating, preventing, or inhibiting a CNS disorder and/or pain and inflammation or an inflammation-associated disorder in a subject in need of such treatment or prevention provides for treating the subject with duloxetine, venlafaxine or atomoxetine and a cyclooxygenase-2 selective inhibitor or prodrug thereof, wherein the amount of duloxetine, venlafaxine or atomoxetine and the amount of a cyclooxygenase-2 selective inhibitor or prodrug thereof together constitute a CNS disorder, pain and inflammation, or inflammation-associated disorder suppressing treatment, prevention, or inhibition effective amount of the composition. Compositions and pharmaceutical compositions that contain duloxetine, venlafaxine or atomoxetine and a cyclooxygenase-2 selective inhibitor are also disclosed.
• An Efficient Multikilogram Synthesis of ABT-963:  A Selective COX-2 Inhibitor
  作者：Francis A. J. Kerdesky、M. Robert Leanna、Ji Zhang、Wenke Li、John E. Lallaman、Jianguo Ji、Howard E. Morton

  DOI：10.1021/op060016v

  日期：2006.5.1

  An efficient chemical process for the multikilogram synthesis of ABT-963 ( 3) is described. The potent and selective COX-2 inhibitor was prepared in four steps in 36% overall isolated yield from commercially available 3,4-difluoroaniline ( 4). The chemistry, which required no chromatography, involved a facile one-pot synthesis of the pyridazinone core, a selective alkoxylation, a high yielding Suzuki coupling, and a very efficient oxidation.