3-[3-[3-Methyl-4-(4-phenylbutoxy)phenyl]prop-2-enylamino]propanoic acid | 1314839-79-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: 3-[3-[3-Methyl-4-(4-phenylbutoxy)phenyl]prop-2-enylamino]propanoic acid
• 英文别名: 3-[3-[3-methyl-4-(4-phenylbutoxy)phenyl]prop-2-enylamino]propanoic acid
• CAS: 1314839-79-6
• 化学式: C₂₃H₂₉NO₃
• 分子量: 367.488
• InChiKey: MJVCPNGPPZCSFA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  27
• 可旋转键数：
  12
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  58.6
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-[3-[3-Methyl-4-(4-phenylbutoxy)phenyl]prop-2-enylamino]propanoic acid 在 盐酸 作用下， 以 1,4-二氧六环 、 水 为溶剂， 生成 3-[3-[3-methyl-4-(4-phenylbutoxy)phenyl]prop-2-enylamino]propanoic acid;hydrochloride
  参考文献：
  名称：

  Discovery of S1P agonists with a dihydronaphthalene scaffold

  摘要：

  Structure-activity relationship of sphingosine-1-phosphate receptor agonists was examined. Cinnamyl derivative 1 was modified to improve S1P(1) agonistic activity as well as selectivity over S1P(3) agonistic activity. Dihydronaphthalene derivative 10d was identified as a potent S1P(1) receptor agonist with high selectivity against S1P(3) and enhanced efficacy in lowering peripheral lymphocyte counts in mice. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.05.029
• 作为产物：
  描述：

  4-苯基-1-丁基溴 在 sodium tetrahydroborate 、 potassium carbonate 、 sodium hydroxide 作用下， 以 四氢呋喃 、 甲醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 3-[3-[3-Methyl-4-(4-phenylbutoxy)phenyl]prop-2-enylamino]propanoic acid
  参考文献：
  名称：

  Discovery of S1P agonists with a dihydronaphthalene scaffold

  摘要：

  Structure-activity relationship of sphingosine-1-phosphate receptor agonists was examined. Cinnamyl derivative 1 was modified to improve S1P(1) agonistic activity as well as selectivity over S1P(3) agonistic activity. Dihydronaphthalene derivative 10d was identified as a potent S1P(1) receptor agonist with high selectivity against S1P(3) and enhanced efficacy in lowering peripheral lymphocyte counts in mice. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.05.029

文献信息

• Discovery of S1P agonists with a dihydronaphthalene scaffold
  作者：Haruto Kurata、Kensuke Kusumi、Kazuhiro Otsuki、Ryo Suzuki、Masakuni Kurono、Yuka Takada、Hiroki Shioya、Takaki Komiya、Hirotaka Mizuno、Takeji Ono、Hiroshi Hagiya、Masashi Minami、Shinji Nakade、Hiromu Habashita

  DOI：10.1016/j.bmcl.2011.05.029

  日期：2011.7

  Structure-activity relationship of sphingosine-1-phosphate receptor agonists was examined. Cinnamyl derivative 1 was modified to improve S1P(1) agonistic activity as well as selectivity over S1P(3) agonistic activity. Dihydronaphthalene derivative 10d was identified as a potent S1P(1) receptor agonist with high selectivity against S1P(3) and enhanced efficacy in lowering peripheral lymphocyte counts in mice. (C) 2011 Elsevier Ltd. All rights reserved.