3-[4-Methyl-5-[4-(naphthalene-2-carbonylamino)phenyl]-1,2,4-triazol-3-yl]propanoic acid | 1357144-73-0

• 分子结构分类: 有机化合物 - 苯类化合物 - 萘
• 英文名称: 3-[4-Methyl-5-[4-(naphthalene-2-carbonylamino)phenyl]-1,2,4-triazol-3-yl]propanoic acid
• CAS: 1357144-73-0
• 化学式: C₂₃H₂₀N₄O₃
• 分子量: 400.437
• InChiKey: UDGUIMYKGUQDSW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  30
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.13
• 拓扑面积：
  97.1
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  methyl 3-(4-methyl-5-(4-nitrophenyl)-4H-1,2,4-triazol-3-yl)propanoate 在 palladium on activated charcoal 、 水 、 氢气 、 三乙胺 、 sodium hydroxide 作用下， 以 四氢呋喃 、 甲醇 为溶剂， 生成 3-[4-Methyl-5-[4-(naphthalene-2-carbonylamino)phenyl]-1,2,4-triazol-3-yl]propanoic acid
  参考文献：
  名称：

  Design and synthesis of potent carboxylic acid DGAT1 inhibitors with high cell permeability

  摘要：

  A series of potent carboxylic acid DGAT1 inhibitors with high permeability were developed from a virtual screening hit. Strategies were employed to reduce Pgp substrate recognition and increase passive permeability, resulting in the discovery of a series showing good inhibition of cellular triglyceride synthesis. The mutagenic potential of prospective metabolites was evaluated in the Ames assay, and one aniline was shown to be devoid of mutagenicity. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2011.12.050

文献信息

• Design and synthesis of potent carboxylic acid DGAT1 inhibitors with high cell permeability
  作者：Ustav Bali、Oscar Barba、Graham Dawson、William T. Gattrell、James G. Horswill、David A. Pan、Martin J. Procter、Chrystelle M. Rasamison、Colin P. Sambrook Smith、Amanda Taylor-Warne、Philippe Wong-Kai-In

  DOI：10.1016/j.bmcl.2011.12.050

  日期：2012.1

  A series of potent carboxylic acid DGAT1 inhibitors with high permeability were developed from a virtual screening hit. Strategies were employed to reduce Pgp substrate recognition and increase passive permeability, resulting in the discovery of a series showing good inhibition of cellular triglyceride synthesis. The mutagenic potential of prospective metabolites was evaluated in the Ames assay, and one aniline was shown to be devoid of mutagenicity. (C) 2011 Elsevier Ltd. All rights reserved.