2-[[5-(Anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid | 1393644-03-5

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: 2-[[5-(Anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
• CAS: 1393644-03-5
• 化学式: C₁₃H₁₆N₄O₂S
• 分子量: 292.362
• InChiKey: GAUPQZDRENPAIX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.7
• 重原子数：
  20
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.31
• 拓扑面积：
  105
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  2-[[5-(Anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid 、 ethyl 1,2,3,4-tetrahydroquinoline-6-carboxylate 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 、 三乙胺 作用下， 以 二氯甲烷 、 水 为溶剂， 生成 ethyl 1-[2-[[5-(anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]-3,4-dihydro-2H-quinoline-6-carboxylate
  参考文献：
  名称：

  Discovery and optimization of novel fatty acid transport protein 1 (FATP1) inhibitors

  摘要：

  The discovery, optimization and structure-activity relationship of novel FATP1 inhibitors have been described. The detailed SAR studies of each moiety of the inhibitors combined with metabolite analysis led to the identification of the potent inhibitors 11p and 11q with improved blood stability. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.05.130
• 作为产物：
  描述：

  3-(anilinomethyl)-4-ethyl-1H-1,2,4-triazole-5-thione 在 sodium acetate 、 三氟乙酸 作用下， 以 乙醇 、 二氯甲烷 为溶剂， 生成 2-[[5-(Anilinomethyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]acetic acid
  参考文献：
  名称：

  Discovery and optimization of novel fatty acid transport protein 1 (FATP1) inhibitors

  摘要：

  The discovery, optimization and structure-activity relationship of novel FATP1 inhibitors have been described. The detailed SAR studies of each moiety of the inhibitors combined with metabolite analysis led to the identification of the potent inhibitors 11p and 11q with improved blood stability. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.05.130

文献信息

• Discovery and optimization of novel fatty acid transport protein 1 (FATP1) inhibitors
  作者：Tetsuyoshi Matsufuji、Mika Ikeda、Asuka Naito、Masakazu Hirouchi、Hideo Takakusa、Shoichi Kanda、Masanori Izumi、Jun Harada、Tsuyoshi Shinozuka

  DOI：10.1016/j.bmcl.2012.05.130

  日期：2012.8

  The discovery, optimization and structure-activity relationship of novel FATP1 inhibitors have been described. The detailed SAR studies of each moiety of the inhibitors combined with metabolite analysis led to the identification of the potent inhibitors 11p and 11q with improved blood stability. (C) 2012 Elsevier Ltd. All rights reserved.