2-[[4-[[5-cyano-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile | 1220709-89-6

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 2-[[4-[[5-cyano-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile
• CAS: 1220709-89-6
• 化学式: C₃₆H₃₂N₆O₂S₂
• 分子量: 644.821
• InChiKey: JHVXNSVVELJULJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.9
• 重原子数：
  46
• 可旋转键数：
  10
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  181
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  1,4-二(溴甲基)苯 、 4-hydroxy-6-(4-propan-2-ylphenyl)-2-sulfanylpyrimidine-5-carbonitrile 在 potassium carbonate 作用下， 以 乙腈 为溶剂， 以87%的产率得到2-[[4-[[5-cyano-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidin-2-yl]sulfanylmethyl]phenyl]methylsulfanyl]-6-oxo-4-(4-propan-2-ylphenyl)-1H-pyrimidine-5-carbonitrile
  参考文献：
  名称：

  The first low μM SecA inhibitors

  摘要：

  SecA ATPase is a critical member of the Sec family, which is important in the translocation of membrane and secreted polypeptides/proteins in bacteria. Small molecule inhibitors can be very useful research tools as well as leads for future antimicrobial agent development. Based on previous virtual screening work, we optimized the structures of two hit compounds and obtained SecA ATPase inhibitors with IC50 in the single digit micromolar range. These represent the first low micromolar synthetic inhibitors of bacterial SecA and will be very useful for mechanistic studies. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2009.12.074

文献信息

• SecA INHIBITORS AND METHODS OF MAKING AND USING THEREOF
  申请人：Wang Binghe

  公开号：US20180222880A1

  公开（公告）日：2018-08-09

  Inhibitors of SecA, and methods of making and using thereof, are described herein. The compounds described herein can be used to treat or prevent microbial infections, such as bacterial infections.
• US9957247B2
  申请人：——

  公开号：US9957247B2

  公开（公告）日：2018-05-01
• The first low μM SecA inhibitors
  作者：Weixuan Chen、Ying-ju Huang、Sushma Reddy Gundala、Hsiuchin Yang、Minyong Li、Phang C. Tai、Binghe Wang

  DOI：10.1016/j.bmc.2009.12.074

  日期：2010.2

  SecA ATPase is a critical member of the Sec family, which is important in the translocation of membrane and secreted polypeptides/proteins in bacteria. Small molecule inhibitors can be very useful research tools as well as leads for future antimicrobial agent development. Based on previous virtual screening work, we optimized the structures of two hit compounds and obtained SecA ATPase inhibitors with IC50 in the single digit micromolar range. These represent the first low micromolar synthetic inhibitors of bacterial SecA and will be very useful for mechanistic studies. (C) 2010 Elsevier Ltd. All rights reserved.