N~4~-(5-chloro-1,3-benzodioxol-4-yl)-N~2~-[3-(methylsulfonyl)phenyl]pyrimidine-2,4-diamine | 945393-76-0

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并间二氧杂环戊烯类
• 英文名称: N~4~-(5-chloro-1,3-benzodioxol-4-yl)-N~2~-[3-(methylsulfonyl)phenyl]pyrimidine-2,4-diamine
• 英文别名: N'-(5-chloro-1,3-benzodioxol-4-yl)-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine；4-N-(5-chloro-1,3-benzodioxol-4-yl)-2-N-(3-methylsulfonylphenyl)pyrimidine-2,4-diamine
• CAS: 945393-76-0
• 化学式: C₁₈H₁₅ClN₄O₄S
• 分子量: 418.86
• InChiKey: QTFCKBFCXDAZIU-UHFFFAOYSA-N

物化性质

• 沸点：
  640.9±65.0 °C(Predicted)
• 密度：
  1.534±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  28
• 可旋转键数：
  5
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  111
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  2-chloro-N-(5-chlorobenzo[d][1,3]dioxol-4-yl)pyrimidin-4-amine 、 3-甲砜基苯胺 在 盐酸 作用下， 生成 N~4~-(5-chloro-1,3-benzodioxol-4-yl)-N~2~-[3-(methylsulfonyl)phenyl]pyrimidine-2,4-diamine
  参考文献：
  名称：

  Inhibitors of the tyrosine kinase EphB4. Part 1: Structure-based design and optimization of a series of 2,4-bis-anilinopyrimidines

  摘要：

  A series of bis-anilinopyrimidines have been identified as potent inhibitors of the tyrosine kinase EphB4. Structural information from two alternative series identified from screening efforts was combined to identify the initial leads.

  DOI：

  10.1016/j.bmcl.2008.04.015

文献信息

• REGULATED BIOCIRCUIT SYSTEMS
  申请人：Obsidian Therapeutics, Inc.

  公开号：US20190192691A1

  公开（公告）日：2019-06-27

  The present invention provides regulatable biocircuit systems. Such systems provide modular and tunable protein expression systems in support of the discovery and development of therapeutic modalities.
• IDENTIFICATION AND TARGETED MODULATION OF GENE SIGNALING NETWORKS
  申请人：CAMP4 THERAPEUTICS CORPORATION

  公开号：US20210254056A1

  公开（公告）日：2021-08-19

  The present invention provides methods and compositions for the evaluation, alteration and/or optimization of gene signaling. Methods and systems are also provided which exploit the information generated in the identification of new targets and non-canonical signaling pathways.
• Inhibitors of the tyrosine kinase EphB4. Part 1: Structure-based design and optimization of a series of 2,4-bis-anilinopyrimidines
  作者：Catherine Bardelle、Darren Cross、Sara Davenport、Jason G. Kettle、Eun Jung Ko、Andrew G. Leach、Andrew Mortlock、Jon Read、Nicola J. Roberts、Peter Robins、Emma J. Williams

  DOI：10.1016/j.bmcl.2008.04.015

  日期：2008.5

  A series of bis-anilinopyrimidines have been identified as potent inhibitors of the tyrosine kinase EphB4. Structural information from two alternative series identified from screening efforts was combined to identify the initial leads.