2-[4-[4-(Butylcarbamoyl)-2-(2-phenylethylamino)phenoxy]-3-methoxyphenyl]acetic acid | 1356844-70-6

• 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: 2-[4-[4-(Butylcarbamoyl)-2-(2-phenylethylamino)phenoxy]-3-methoxyphenyl]acetic acid
• CAS: 1356844-70-6
• 化学式: C₂₈H₃₂N₂O₅
• 分子量: 476.572
• InChiKey: USSFTDRYISSZSS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.4
• 重原子数：
  35
• 可旋转键数：
  13
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  96.9
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  Methyl 2-[4-[2-amino-4-(butylcarbamoyl)phenoxy]-3-methoxyphenyl]acetate 在 水 、 三乙酰氧基硼氢化钠 、 lithium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 1,2-二氯乙烷 为溶剂， 反应 5.0h， 生成 2-[4-[4-(Butylcarbamoyl)-2-(2-phenylethylamino)phenoxy]-3-methoxyphenyl]acetic acid
  参考文献：
  名称：

  Optimization of phenylacetic acid derivatives for CRTH2 and DP selective antagonism

  摘要：

  We have previously reported that optimization of a series of phenylacetic acid derivatives led to the discovery of CRTH2 and DP dual antagonists, such as AMG 009 and AMG 853. During the optimization process, we discovered that minor structural modifications also afforded potent and selective CRTH2 or DP antagonists. Here we report the structure-activity relationship that led to the discovery of selective CRTH2 antagonists such as 2 and 17, and selective DP antagonists, such as 4 and 5. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.10.123

文献信息

• Optimization of phenylacetic acid derivatives for CRTH2 and DP selective antagonism
  作者：Yingcai Wang、Zice Fu、Michael Schmitt、Xuemei Wang、Wang Shen、Erika Rickel、Tod Martin、Alison Budelsky、Derek Marshall、Tassie Collins、H. Lucy Tang、Julio C. Medina、Jiwen (Jim) Liu

  DOI：10.1016/j.bmcl.2011.10.123

  日期：2012.1

  We have previously reported that optimization of a series of phenylacetic acid derivatives led to the discovery of CRTH2 and DP dual antagonists, such as AMG 009 and AMG 853. During the optimization process, we discovered that minor structural modifications also afforded potent and selective CRTH2 or DP antagonists. Here we report the structure-activity relationship that led to the discovery of selective CRTH2 antagonists such as 2 and 17, and selective DP antagonists, such as 4 and 5. (C) 2011 Elsevier Ltd. All rights reserved.