(2S)-1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidine-2-carboxylic acid | 1150209-15-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (2S)-1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidine-2-carboxylic acid
• CAS: 1150209-15-6
• 化学式: C₂₅H₃₂N₆O₆S
• 分子量: 544.632
• InChiKey: KYJCNIIMJGJXRZ-SFTDATJTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -1.7
• 重原子数：
  38
• 可旋转键数：
  11
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  217
• 氢给体数：
  6
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  methyl (2S)-1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidine-2-carboxylate 在 水 作用下， 生成 (2S)-1-[(2S)-2-[[3-(3-aminopropanoylamino)phenyl]sulfonylamino]-3-(3-carbamimidoylphenyl)propanoyl]piperidine-2-carboxylic acid
  参考文献：
  名称：

  Incorporation of neutral C-terminal residues in 3-amidinophenylalanine-derived matriptase inhibitors

  摘要：

  A novel series of matriptase inhibitors based on previously identified tribasic 3-amidinophenylalanine derivatives was prepared. The C-terminal basic group was replaced by neutral residues to reduce the hydrophilicity of the inhibitors. The most potent compound 22 inhibits matriptase with a K-i value of 0.43 nM, but lacks selectivity towards factor Xa. By combination with neutral N-terminal sulfonyl residues several potent thrombin inhibitors were identified, which had reduced matriptase affinity. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.02.047