tert-butyl 2-(2-(2-(2′-ethoxybiphenyl-4-yl)-6-fluoro-3-methylquinoline-4-carboxamido)ethoxy)ethylcarbamate | 1429628-73-8

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: tert-butyl 2-(2-(2-(2′-ethoxybiphenyl-4-yl)-6-fluoro-3-methylquinoline-4-carboxamido)ethoxy)ethylcarbamate
• 英文别名: tert-butyl N-[2-[2-[[2-[4-(2-ethoxyphenyl)phenyl]-6-fluoro-3-methylquinoline-4-carbonyl]amino]ethoxy]ethyl]carbamate
• CAS: 1429628-73-8
• 化学式: C₃₄H₃₈FN₃O₅
• 分子量: 587.691
• InChiKey: NSOSOIYVLLLODO-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.1
• 重原子数：
  43
• 可旋转键数：
  13
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  98.8
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为反应物：
  描述：

  tert-butyl 2-(2-(2-(2′-ethoxybiphenyl-4-yl)-6-fluoro-3-methylquinoline-4-carboxamido)ethoxy)ethylcarbamate 在 盐酸 作用下， 以 甲醇 、 水 为溶剂， 反应 1.5h， 以0.043 g的产率得到N-[2-(2-aminoethoxy)ethyl]-2-[4-(2-ethoxyphenyl)phenyl]-6-fluoro-3-methylquinoline-4-carboxamide
  参考文献：
  名称：

  Development of a Plate-Based Optical Biosensor Fragment Screening Methodology to Identify Phosphodiesterase 10A Inhibitors

  摘要：

  We describe the development of a novel fragment screening methodology employing a plate-based optical biosensor system that can operate in a 384-well format. The method is based on the "inhibition in solution assay" (ISA) approach using an immobilized target definition compound (TDC) that has been specifically designed for this purpose by making use of available structural information. We demonstrate that this method is robust and is sufficiently sensitive to detect fragment hits as weak as KD 500 mu M when confirmed in a conventional surface plasmon resonance approach. The application of the plate-based screen, the identification of fragment inhibitors of PDE10A, and their structural characterization are all discussed in a forthcoming paper.

  DOI：

  10.1021/jm301665y
• 作为产物：
  描述：

  2-(2'-ethoxybiphenyl-4-yl)-6-fluoro-3-methylquinoline-4-carboxylic acid 、 [2-(2-氨基乙氧基)乙基]氨基甲酸叔丁酯 在 1-羟基苯并三唑 、 O-(benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium tetrafluoroborate 、 N,N-二异丙基乙胺 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 以66%的产率得到tert-butyl 2-(2-(2-(2′-ethoxybiphenyl-4-yl)-6-fluoro-3-methylquinoline-4-carboxamido)ethoxy)ethylcarbamate
  参考文献：
  名称：

  Development of a Plate-Based Optical Biosensor Fragment Screening Methodology to Identify Phosphodiesterase 10A Inhibitors

  摘要：

  We describe the development of a novel fragment screening methodology employing a plate-based optical biosensor system that can operate in a 384-well format. The method is based on the "inhibition in solution assay" (ISA) approach using an immobilized target definition compound (TDC) that has been specifically designed for this purpose by making use of available structural information. We demonstrate that this method is robust and is sufficiently sensitive to detect fragment hits as weak as KD 500 mu M when confirmed in a conventional surface plasmon resonance approach. The application of the plate-based screen, the identification of fragment inhibitors of PDE10A, and their structural characterization are all discussed in a forthcoming paper.

  DOI：

  10.1021/jm301665y