(2E,3Z)-2,3-bis[amino-(2-aminophenyl)sulfanylmethylidene]butanedinitrile

• 分子结构分类: 有机化合物 - 有机硫化合物 - 硫醚类
• 英文名称: (2E,3Z)-2,3-bis[amino-(2-aminophenyl)sulfanylmethylidene]butanedinitrile
• 化学式: C₁₈H₁₆N₆S₂
• 分子量: 380.497
• InChiKey: DVEXZJFMOKTQEZ-MJZABRMRSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2
• 重原子数：
  26
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  202
• 氢给体数：
  4
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  1,1,2,2-乙烷四甲腈 、 2-氨基苯硫醇 在 sodium hydroxide 作用下， 以 丙酮 为溶剂， 生成 1,4-二氨基-2,3-二氰基-1,4-双(邻氨基苯巯基)丁二烯 、 1,4-diamino-2,3-dicyano-1,4-bis-(2-aminophenylthio)butadiene 、 (2E,3Z)-2,3-bis[amino-(2-aminophenyl)sulfanylmethylidene]butanedinitrile
  参考文献：
  名称：

  MEK inhibitors: The chemistry and biological activity of U0126, its analogs, and cyclization products

  摘要：

  In search of antiinflammatory drugs with a new mechanism of action, U0126 was found to functionally antagonize AP-1 transcriptional activity via noncompetitive inhibition of the dual specificity kinase MEK with, an IC50 of 0.07 mu M for MEK 1 and 0.06 mu M for MEK 2. U0126 can undergo isomerization and cyclization reactions to form a variety of products, both chemically and in vivo, all of which exhibit less affinity for MEK and lower inhibition of AP-1 activity than parent, U0126. (C) 1998 The DuPont Merck Pharmaceutical Company. Published by Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(98)00522-8

文献信息

• MEK inhibitors: The chemistry and biological activity of U0126, its analogs, and cyclization products
  作者：John V. Duncia、Joseph B. Santella、C.Anne Higley、William J. Pitts、John Wityak、William E. Frietze、F.Wayne Rankin、Jung-Hui Sun、Richard A. Earl、A.Christine Tabaka、Christopher A. Teleha、Karl F. Blom、Margaret F. Favata、Elizabeth J. Manos、Andrea J. Daulerio、Deborah A. Stradley、Kurumi Horiuchi、Robert A. Copeland、Peggy A. Scherle、James M. Trzaskos、Ronald L. Magolda、George L. Trainor、Ruth R. Wexler、Frank W. Hobbs、Richard E. Olson

  DOI：10.1016/s0960-894x(98)00522-8

  日期：1998.10

  In search of antiinflammatory drugs with a new mechanism of action, U0126 was found to functionally antagonize AP-1 transcriptional activity via noncompetitive inhibition of the dual specificity kinase MEK with, an IC50 of 0.07 mu M for MEK 1 and 0.06 mu M for MEK 2. U0126 can undergo isomerization and cyclization reactions to form a variety of products, both chemically and in vivo, all of which exhibit less affinity for MEK and lower inhibition of AP-1 activity than parent, U0126. (C) 1998 The DuPont Merck Pharmaceutical Company. Published by Elsevier Science Ltd. All rights reserved.