1-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]-3-[2-(2H-tetrazol-5-yl)ethyl]urea | 631905-50-5

• 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: 1-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]-3-[2-(2H-tetrazol-5-yl)ethyl]urea
• CAS: 631905-50-5
• 化学式: C₂₃H₂₄N₈O₃S₃
• 分子量: 556.693
• InChiKey: NWNAJZAIHGZXNI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  37
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.17
• 拓扑面积：
  242
• 氢给体数：
  5
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  {imino-[5-methylsulfanyl-4-(6'-methyl-2'-{3-[2-(2H-tetrazol-5-yl)-ethyl]-ureido}-biphenyl-3-sulfonyl)-thiophen-2-yl]-methyl}-carbamic acid tert-butyl ester 在 三氟乙酸 作用下， 生成 1-[2-[3-(5-carbamimidoyl-2-methylsulfanylthiophen-3-yl)sulfonylphenyl]-3-methylphenyl]-3-[2-(2H-tetrazol-5-yl)ethyl]urea
  参考文献：
  名称：

  Biphenylsulfonyl-thiophene-carboxamidine inhibitors of the complement component C1s

  摘要：

  Complement activation has been implicated in disease states such as hereditary angioedema, ischemia-reperfusion injury, acute respiratory distress syndrome, and acute transplant rejection. Even though the complement cascade provides several protein targets for potential therapeutic intervention only two complement inhibitors have been approved so far for clinical use including anti-C5 antibodies for the treatment of paroxysmal nocturnal hemoglobinuria and purified C1-esterase inhibitor replacement therapy for the control of hereditary angioedema flares. In the present study, optimization of potency and physicochemical properties of a series of thiophene amidine-based C1s inhibitors with potential utility as intravenous agents for the inhibition of the classical pathway of complement is described. (c) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.01.064