({4-[7-Bromo-3-(3-methyl-but-2-enyl)-3H-benzoimidazole-5-sulfonyl]-5-methylsulfanyl-thiophen-2-yl}-imino-methyl)-carbamic acid tert-butyl ester | 631912-09-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: ({4-[7-Bromo-3-(3-methyl-but-2-enyl)-3H-benzoimidazole-5-sulfonyl]-5-methylsulfanyl-thiophen-2-yl}-imino-methyl)-carbamic acid tert-butyl ester
• CAS: 631912-09-9
• 化学式: C₂₃H₂₇BrN₄O₄S₃
• 分子量: 599.594
• InChiKey: XNVGJWRNLOQYQY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.23
• 重原子数：
  35.0
• 可旋转键数：
  6.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.35
• 拓扑面积：
  114.14
• 氢给体数：
  2.0
• 氢受体数：
  9.0

反应信息

• 作为反应物：
  描述：

  ({4-[7-Bromo-3-(3-methyl-but-2-enyl)-3H-benzoimidazole-5-sulfonyl]-5-methylsulfanyl-thiophen-2-yl}-imino-methyl)-carbamic acid tert-butyl ester 生成 4-[7-bromo-3-(3-methyl-but-2-enyl)-3H-benzoimidazole-5-sulfonyl]-5-methylsulfanyl-thiophene-2-carboxamidine
  参考文献：
  名称：

  A novel series of arylsulfonylthiophene-2-carboxamidine inhibitors of the complement component C1s

  摘要：

  Inhibiting the classical pathway of complement activation by attenuating the proteolytic activity of the serine protease C1s is a potential strategy for the therapeutic intervention in disease states such as hereditary angioedema, ischemia-reperfusion injury, and acute transplant rejection. A series of arylsulfonylthiophene-2-carboximidine inhibitors of C1s were synthesized and evaluated for C1s inhibitory activity. The most potent compound had a K-i of 10 nM and >1000-fold selectivity over uPA, tPA, FXa, thrombin, and plasmin. (C) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.01.036
• 作为产物：
  描述：

  4-(3,4-diamino-5-bromo-benzenesulfonyl)-5-methylsulfanyl-thiophene-2-carboxylic acid methyl ester 在 ammonium chloride 、 三甲基铝 作用下， 以 甲苯 为溶剂， 生成 ({4-[7-Bromo-3-(3-methyl-but-2-enyl)-3H-benzoimidazole-5-sulfonyl]-5-methylsulfanyl-thiophen-2-yl}-imino-methyl)-carbamic acid tert-butyl ester
  参考文献：
  名称：

  A novel series of arylsulfonylthiophene-2-carboxamidine inhibitors of the complement component C1s

  摘要：

  Inhibiting the classical pathway of complement activation by attenuating the proteolytic activity of the serine protease C1s is a potential strategy for the therapeutic intervention in disease states such as hereditary angioedema, ischemia-reperfusion injury, and acute transplant rejection. A series of arylsulfonylthiophene-2-carboximidine inhibitors of C1s were synthesized and evaluated for C1s inhibitory activity. The most potent compound had a K-i of 10 nM and >1000-fold selectivity over uPA, tPA, FXa, thrombin, and plasmin. (C) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2006.01.036