thiophene-2-sulfonic acid {4-[3-butyl-1-(2-fluoro-benzyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylmethyl]-phenyl}-amide

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: thiophene-2-sulfonic acid {4-[3-butyl-1-(2-fluoro-benzyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylmethyl]-phenyl}-amide
• 英文别名: N-[4-[[3-butyl-1-[(2-fluorophenyl)methyl]-2,6-dioxo-7H-purin-8-yl]methyl]phenyl]thiophene-2-sulfonamide
• 化学式: C₂₇H₂₆FN₅O₄S₂
• 分子量: 567.665
• InChiKey: WTKXNNXIPQXUNA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  39
• 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：
  152
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  C₂₈H₃₄FN₅O₅ 在 吡啶 、 盐酸 作用下， 以 1,4-二氧六环 为溶剂， 生成 thiophene-2-sulfonic acid {4-[3-butyl-1-(2-fluoro-benzyl)-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-ylmethyl]-phenyl}-amide
  参考文献：
  名称：

  C-8 Modifications of 3-alkyl-1,8-dibenzylxanthines as inhibitors of human cytosolic phosphoenolpyruvate carboxykinase

  摘要：

  New modifications on the C-8 4-aminobenzyl unit of the previously reported 3-alkyl-1,8-dibenzylxanthine inhibitors of cPEPCK are presented. The most active compound reported here is the 5-chloro-1,3-dimethyl-IH-pyrazole-4-sulfonic acid amide derivative 2 with an IC50 of 0.29 +/- 0.08 mu M. An X-ray analysis of a heteroaromatic sulfonamide is presented showing a new pi-pi interaction. (C) 2007 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2007.05.013

文献信息

• C-8 Modifications of 3-alkyl-1,8-dibenzylxanthines as inhibitors of human cytosolic phosphoenolpyruvate carboxykinase
  作者：Sherrie L. Pietranico、Louise H. Foley、Nicholas Huby、Weiya Yun、Pete Dunten、John Vermeulen、Ping Wang、Katherine Toth、Gwendolyn Ramsey、Mary-Lou Gubler、Stanley J. Wertheimer

  DOI：10.1016/j.bmcl.2007.05.013

  日期：2007.7

  New modifications on the C-8 4-aminobenzyl unit of the previously reported 3-alkyl-1,8-dibenzylxanthine inhibitors of cPEPCK are presented. The most active compound reported here is the 5-chloro-1,3-dimethyl-IH-pyrazole-4-sulfonic acid amide derivative 2 with an IC50 of 0.29 +/- 0.08 mu M. An X-ray analysis of a heteroaromatic sulfonamide is presented showing a new pi-pi interaction. (C) 2007 Elsevier Ltd. All rights reserved.