3-formyl-4-(ethylthio)-7-(diethylamino)-coumarin | 1416575-99-9

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• 英文名称: 3-formyl-4-(ethylthio)-7-(diethylamino)-coumarin
• 英文别名: 7-(Diethylamino)-4-ethylsulfanyl-2-oxochromene-3-carbaldehyde
• CAS: 1416575-99-9
• 化学式: C₁₆H₁₉NO₃S
• 分子量: 305.398
• InChiKey: VWWBZYOBEBLLTA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  21
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  71.9
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  7-(N,N-二乙基氨基)-4-氯香豆素-3-甲醛 、 乙硫醇 在 potassium carbonate 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 19.0h， 以66%的产率得到3-formyl-4-(ethylthio)-7-(diethylamino)-coumarin
  参考文献：
  名称：

  Development of a Fluorescent Chemosensor for the Detection of Kynurenine

  摘要：

  Kynurenine, a metabolite of tryptophan, is known to contribute to cancer progression when overproduced. A method for facile fluorescent sensing of kynurenine using sensor 1 has been developed. When bound at low pH, sensor 1 undergoes a very large bathochromic shift because kynurenine extends the conjugation of the fluorophore. This unusual mechanism of activation provides a 390-fold fluorescence enhancement that is very specific to kynurenine and a wavelength of fluorescence that extends into the red.

  DOI：

  10.1021/ol303025m

文献信息

• SCREENING ASSAY TO IDENTIFY ID01 AND/OR TDO MODULATORS
  申请人：F. Hoffmann-La Roche AG

  公开号：EP3374517A1

  公开（公告）日：2018-09-19
• SCREENING ASSAY TO IDENTIFY IDO1 AND/OR TDO MODULATORS
  申请人：Hoffmann-La Roche Inc.

  公开号：US20180252704A1

  公开（公告）日：2018-09-06

  The invention provides a cell based method for the identification of Indoleamine 2,3-dioxygenase 1 (IDO1) and/or tryptophan 2,3-dioxygenase (TDO) modulators.
• [EN] SCREENING ASSAY TO IDENTIFY ID01 AND/OR TDO MODULATORS<br/>[FR] ESSAI DE CRIBLAGE PERMETTANT D'IDENTIFIER DES MODULATEURS DE ID01 ET/OU DE TDO
  申请人：HOFFMANN LA ROCHE

  公开号：WO2017080934A1

  公开（公告）日：2017-05-18

  The invention provides a cell based method for the identification of Indoleamine 2,3-dioxygenase 1 (IDO1) and/or tryptophan 2,3-dioxygenase (TDO) modulators.