2,5-difluoro-4-(methylsulfanyl)phenylamine | 1415731-01-9

• 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-difluoro-4-(methylsulfanyl)phenylamine
• 英文别名: 2,5-difluoro-4-(methylthio)aniline；2,5-Difluoro-4-methylsulfanylaniline；2,5-difluoro-4-methylsulfanylaniline
• CAS: 1415731-01-9
• 化学式: C₇H₇F₂NS
• 分子量: 175.202
• InChiKey: PQIZITIWIRXGFE-UHFFFAOYSA-N

物化性质

• 沸点：
  236.4±40.0 °C(predicted)
• 密度：
  1.31±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  11
• 可旋转键数：
  1
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.14
• 拓扑面积：
  51.3
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  2,5-difluoro-4-(methylsulfanyl)phenylamine 在 N-甲基吡咯烷酮 、 N,N-二异丙基乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 反应 6.0h， 生成 8-(3-phenyl[1,2,4]oxadiazol-5-yl)-1-oxa-2,8-diazaspiro[4.5]-dec-2-ene-3-carboxylic acid (2,5-difluoro-4-methylsulfanylphenyl)amide
  参考文献：
  名称：

  Identification of New Potent GPR119 Agonists by Combining Virtual Screening and Combinatorial Chemistry

  摘要：

  Virtual screening in a huge collection of virtual combinatorial libraries has led to the identification of two new structural classes of GPR119 agonists with submicromolar in vitro potencies. Herein, we describe the virtual screening process involving feature trees fragment space searches followed by a 3D postprocessing step. The in silico findings were then filtered and prioritized, and finally, combinatorial libraries of target molecules were synthesized. Furthermore the so-called "activity-anchor principle" is introduced as an element to increase the chance to generate true hits. An activity anchor is a structural element expected to provide key contributions to a certain biological activity. Application of this technique has led to the discovery of two new GPR119-agonist hit series, one of which was further optimized to progress as a novel lead class.

  DOI：

  10.1021/jm301549a
• 作为产物：
  描述：

  4-溴-2,5-二氟苯胺 在 2,2'-联吡啶 、 copper(l) iodide 、 N,N-二甲基乙二胺 、 sodium iodide 、 nickel dibromide 、 锌 作用下， 以 1,4-二氧六环 、 N,N-二甲基甲酰胺 为溶剂， 反应 5.0h， 生成 2,5-difluoro-4-(methylsulfanyl)phenylamine
  参考文献：
  名称：

  Identification of New Potent GPR119 Agonists by Combining Virtual Screening and Combinatorial Chemistry

  摘要：

  Virtual screening in a huge collection of virtual combinatorial libraries has led to the identification of two new structural classes of GPR119 agonists with submicromolar in vitro potencies. Herein, we describe the virtual screening process involving feature trees fragment space searches followed by a 3D postprocessing step. The in silico findings were then filtered and prioritized, and finally, combinatorial libraries of target molecules were synthesized. Furthermore the so-called "activity-anchor principle" is introduced as an element to increase the chance to generate true hits. An activity anchor is a structural element expected to provide key contributions to a certain biological activity. Application of this technique has led to the discovery of two new GPR119-agonist hit series, one of which was further optimized to progress as a novel lead class.

  DOI：

  10.1021/jm301549a

文献信息

• [EN] STEROIDS AND PROTEIN-CONJUGATES THEREOF<br/>[FR] STÉROÏDES ET LEURS CONJUGUÉS PROTÉIQUES
  申请人：REGENERON PHARMA

  公开号：WO2018089373A9

  公开（公告）日：2018-07-12
• GPR17 MODULATORS AND USES THEREOF
  申请人：[en]MYROBALAN THERAPEUTICS NANJING CO. LTD

  公开号：WO2024104462A1

  公开（公告）日：2024-05-23

  Disclosed herein are compounds capable of modulating GPR17 and pharmaceutical compositions of such compounds and methods of treatment for conditions, e.g., neurodegenerative diseases or demyelinating diseases, using such pharmaceutical compositions.
• Identification of New Potent GPR119 Agonists by Combining Virtual Screening and Combinatorial Chemistry
  作者：Bernd Wellenzohn、Uta Lessel、Andreas Beller、Timo Isambert、Christoph Hoenke、Bernd Nosse

  DOI：10.1021/jm301549a

  日期：2012.12.27

  Virtual screening in a huge collection of virtual combinatorial libraries has led to the identification of two new structural classes of GPR119 agonists with submicromolar in vitro potencies. Herein, we describe the virtual screening process involving feature trees fragment space searches followed by a 3D postprocessing step. The in silico findings were then filtered and prioritized, and finally, combinatorial libraries of target molecules were synthesized. Furthermore the so-called "activity-anchor principle" is introduced as an element to increase the chance to generate true hits. An activity anchor is a structural element expected to provide key contributions to a certain biological activity. Application of this technique has led to the discovery of two new GPR119-agonist hit series, one of which was further optimized to progress as a novel lead class.