N-(benzylsulfonyl)-4-(5-cyano-2-(4-fluorophenyl)-1H-indol-3-yl)butanamide | 1025765-15-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: N-(benzylsulfonyl)-4-(5-cyano-2-(4-fluorophenyl)-1H-indol-3-yl)butanamide
• 英文别名: N-benzylsulfonyl-4-[5-cyano-2-(4-fluorophenyl)-1H-indol-3-yl]butanamide
• CAS: 1025765-15-4
• 化学式: C₂₆H₂₂FN₃O₃S
• 分子量: 475.543
• InChiKey: OSYRYXTXKLOGCP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  34
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.15
• 拓扑面积：
  111
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  4-[5-cyano-2-(4-fluorophenyl)-1H-indol-3-yl]butanoic acid 、 苯甲磺酰胺 在 4-二甲氨基吡啶 、 1-(3-二甲基氨基丙基)-3-乙基碳二亚胺 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 N-(benzylsulfonyl)-4-(5-cyano-2-(4-fluorophenyl)-1H-indol-3-yl)butanamide
  参考文献：
  名称：

  Carboxylic acid bioisosteres acylsulfonamides, acylsulfamides, and sulfonylureas as novel antagonists of the CXCR2 receptor

  摘要：

  A series of novel acylsulfonamide, acylsulfamide, and sulfonylurea bioisosteres of carboxylic acids were prepared as CXCR2 antagonists. Structure-activity relationships are reported for these series. One potent orally bioavailable inhibitor had excellent PK properties and was active in a lung injury model in hyperoxia-exposed newborn rats. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.01.127

文献信息

• Carboxylic acid bioisosteres acylsulfonamides, acylsulfamides, and sulfonylureas as novel antagonists of the CXCR2 receptor
  作者：Michael P. Winters、Carl Crysler、Nalin Subasinghe、Declan Ryan、Lynette Leong、Shuyuan Zhao、Robert Donatelli、Edward Yurkow、Marie Mazzulla、Lisa Boczon、Carl L. Manthey、Christopher Molloy、Holly Raymond、Lynne Murray、Laura McAlonan、Bruce Tomczuk

  DOI：10.1016/j.bmcl.2008.01.127

  日期：2008.3

  A series of novel acylsulfonamide, acylsulfamide, and sulfonylurea bioisosteres of carboxylic acids were prepared as CXCR2 antagonists. Structure-activity relationships are reported for these series. One potent orally bioavailable inhibitor had excellent PK properties and was active in a lung injury model in hyperoxia-exposed newborn rats. (C) 2008 Elsevier Ltd. All rights reserved.