(2,6-Dichlor-phenyl)imidocarbonylchlorid | 887907-51-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (2,6-Dichlor-phenyl)imidocarbonylchlorid
• CAS: 887907-51-9
• 化学式: C₇H₄Cl₃NO
• 分子量: 224.474
• InChiKey: ZYWDCCURTVNUOP-UHFFFAOYSA-N

物化性质

• 密度：
  1.588±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.76
• 重原子数：
  12.0
• 可旋转键数：
  1.0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  29.1
• 氢给体数：
  1.0
• 氢受体数：
  1.0

反应信息

• 作为反应物：
  描述：

  (2,6-Dichlor-phenyl)imidocarbonylchlorid 在 lithium hydroxide 、 三乙胺 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 生成 (S)-3-{4-[3-(2,6-Dichloro-phenyl)-ureido]-phenyl}-2-{[2-(toluene-4-sulfonyl)-2-aza-bicyclo[2.2.2]octane-3-carbonyl]-amino}-propionic acid
  参考文献：
  名称：

  Aza-bicyclic amino acid sulfonamides as α4β1/α4β7 integrin antagonists

  摘要：

  The design, synthesis, and biological activity of novel alpha(4)beta(1) and alpha(4)beta(7) integrin antagonists, containing a bridged azabicyclic nucleus, are reported. Conformational analysis of targets containing an azabicyclo[2.2.2]octane carboxylic acid and known integrin antagonists indicated that this azabicycle would be a suitable molecular scaffold. Variation of substituents on the pendant arylsulfonamide and phenylalanine groups resulted in potent alpha(4)beta(1)-selective and dual alpha(4)beta(1)/alpha(4)beta(7) antagonists. Potent compounds 11i, 11h, and 14 were effective in the antigen-sensitized sheep model of asthma. (C) 2003 Elsevier Science Ltd. All rights reserved. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2003.11.063

文献信息

• Discovery of new SCH 39166 analogs as potent and selective dopamine D1 receptor antagonists
  作者：Li Qiang、T.K. Sasikumar、Duane A. Burnett、Jing Su、Haiqun Tang、Yuanzan Ye、Robert D. Mazzola、Zhaoning Zhu、Brian A. McKittrick、William J. Greenlee、Ahmad Fawzi、Michelle Smith、Hongtao Zhang、Jean E. Lachowicz

  DOI：10.1016/j.bmcl.2009.12.100

  日期：2010.2

  A series of novel dopamine D-1 antagonists derived from functionalization of the D-ring of SCH 39166 were prepared. A number of these compounds displayed subnanomolar D-1 activity and more than 1000-fold selectivity over D-2. We found C-3 derivatization afforded compounds with superior overall pro. le in comparison to the C-2 and C-4 derivatization. A number of highly potent D-1 antagonists were discovered which have excellent selectivity over other dopamine receptors and improved PK pro. le compared to SCH 39166. (C) 2009 Elsevier Ltd. All rights reserved.