2-[(2S,3S,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 2-[(2S,3S,12R)-13-(4-fluorophenoxy)-2,3,12-trihydroxytrideca-4,6,10-trien-8-ynoxy]acetic acid
• 化学式: C₂₁H₂₃FO₇
• 分子量: 406.4
• InChiKey: HLADOSSHOHRFMH-HOJAQTOUSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.5
• 重原子数：
  29
• 可旋转键数：
  11
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  116
• 氢给体数：
  4
• 氢受体数：
  8

文献信息

• Crystalline acid of lipoxin A4 analogs and method of making
  申请人：Bartel Klaus

  公开号：US20080182901A1

  公开（公告）日：2008-07-31

  This invention is directed to a crystalline acid of a lipoxin A 4 analog of Formula (II): wherein: R 1 is —O—, —S(O) t — (where t is 0, 1 or 2), or a straight or branched alkylene chain; and R 2 is aryl (optionally substituted by one or more substituents selected from alkyl, alkoxy, halo, haloalkyl and haloalkoxy) or aralkyl (optionally substituted by one or more substituents selected from f alkyl, alkoxy, halo, haloalkyl and haloalkoxy); and wherein the compound of Formula (II) is a single stereoisomer or any mixture of stereoisomers. This crystalline acid is useful in treating disease-states characterized by inflammation, such as inflammatory and autoimmune disorders or pulmonary or respiratory tract inflammations in humans. Methods of preparing the crystalline acid are also described.

  本发明涉及一种晶体酸，为公式(II)的lipoxin A4类似物，其中：R1为—O—、—S(O)t—（其中t为0、1或2），或者是一条直链或支链烷基链；R2为芳基（可选地被一个或多个取代基所取代，所述取代基选择自烷基、烷氧基、卤素、卤代烷基和卤代烷氧基）或芳基烷基（可选地被一个或多个取代基所取代，所述取代基选择自烷基、烷氧基、卤素、卤代烷基和卤代烷氧基）；并且公式(II)化合物是单一立体异构体或任何立体异构体混合物。这种晶体酸在治疗炎症等疾病状态中有用，例如人类的炎症和自身免疫性疾病或肺部或呼吸道炎症。还描述了制备该晶体酸的方法。