N-(cyclopropylmethyl)-4-((4-methoxy-N-(pyridin-3-ylmethyl)phenylsulfonamido)methyl)benzamide | 1234457-66-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: N-(cyclopropylmethyl)-4-((4-methoxy-N-(pyridin-3-ylmethyl)phenylsulfonamido)methyl)benzamide
• 英文别名: N-(cyclopropylmethyl)-4-[[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]methyl]benzamide
• CAS: 1234457-66-9
• 化学式: C₂₅H₂₇N₃O₄S
• 分子量: 465.573
• InChiKey: MMCUBQLRRCPHDN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  33
• 可旋转键数：
  10
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.28
• 拓扑面积：
  97
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  4-{[[(4-methoxyphenyl)sulfonyl](pyridin-3-ylmethyl)amino]methyl}benzoic acid 、 环丙基甲胺 在 1-羟基苯并三唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 生成 N-(cyclopropylmethyl)-4-((4-methoxy-N-(pyridin-3-ylmethyl)phenylsulfonamido)methyl)benzamide
  参考文献：
  名称：

  Discovery of a novel series of CXCR3 antagonists

  摘要：

  The discovery of a novel series of CXCR3 antagonists is described. Starting from an HTS positive, iterative optimization gave potent compounds (IC(50) 15 nM in a chemotaxis assay). The strategy employed to improve the metabolic stability of these derivatives is described. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.04.113

文献信息

• Discovery of a novel series of CXCR3 antagonists
  作者：Stefano Crosignani、Marc Missotten、Christophe Cleva、Ruggero Dondi、Yann Ratinaud、Yves Humbert、Ashis Baran Mandal、Agnès Bombrun、Christine Power、André Chollet、Amanda Proudfoot

  DOI：10.1016/j.bmcl.2010.04.113

  日期：2010.6

  The discovery of a novel series of CXCR3 antagonists is described. Starting from an HTS positive, iterative optimization gave potent compounds (IC(50) 15 nM in a chemotaxis assay). The strategy employed to improve the metabolic stability of these derivatives is described. (C) 2010 Elsevier Ltd. All rights reserved.