N-[5-[[5-[[5-(4-aminobutylcarbamoyl)-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]-4-chloro-5-[3-(cyclohexylamino)propylamino]isothiazole-3-carboxamide

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: N-[5-[[5-[[5-(4-aminobutylcarbamoyl)-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]-4-chloro-5-[3-(cyclohexylamino)propylamino]isothiazole-3-carboxamide
• 英文别名: N-[5-[[5-[[5-(4-aminobutylcarbamoyl)-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]carbamoyl]-1-methylpyrrol-3-yl]-4-chloro-5-[3-(cyclohexylamino)propylamino]-1,2-thiazole-3-carboxamide
• 化学式: C₃₅H₄₈ClN₁₁O₄S
• 分子量: 754.356
• InChiKey: ASWUUBDQGZUBFI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  52
• 可旋转键数：
  17
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.46
• 拓扑面积：
  222
• 氢给体数：
  7
• 氢受体数：
  9

反应信息

• 作为产物：
  描述：

  4-{[4-({4-[(4,5-Dichloro-isothiazole-3-carbonyl)-amino]-1-methyl-1H-pyrrole-2-carbonyl}-amino)-1-methyl-1H-pyrrole-2-carbonyl]-amino}-1-methyl-1H-pyrrole-2-carboxylic acid 在 N-甲基吡咯烷酮 、 双(2-氧代-3-恶唑烷基)次磷酰氯 、 N,N-二异丙基乙胺 作用下， 反应 27.0h， 生成 N-[5-[[5-[[5-(4-aminobutylcarbamoyl)-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]carbamoyl]-1-methyl-pyrrol-3-yl]-4-chloro-5-[3-(cyclohexylamino)propylamino]isothiazole-3-carboxamide
  参考文献：
  名称：

  DNA Binding Ligands with Excellent Antibiotic Potency Against Drug-Resistant Gram-Positive Bacteria

  摘要：

  An efficient synthesis of DNA binding molecules consisting of four heterocyclic carboxamide units and various substituents at both termini is described. The minor-groove binding ligands showed excellent activity against a broad range of Gram-positive bacteria; no cross-resistance to known antibacterial drugs was observed. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00515-2

文献信息

• DNA Binding Ligands with Excellent Antibiotic Potency Against Drug-Resistant Gram-Positive Bacteria
  作者：Roland W. Bürli、Yigong Ge、Sarah White、Eldon E. Baird、Sofia M. Touami、Matthew Taylor、Jacob A. Kaizerman、Heinz E. Moser

  DOI：10.1016/s0960-894x(02)00515-2

  日期：2002.9

  An efficient synthesis of DNA binding molecules consisting of four heterocyclic carboxamide units and various substituents at both termini is described. The minor-groove binding ligands showed excellent activity against a broad range of Gram-positive bacteria; no cross-resistance to known antibacterial drugs was observed. (C) 2002 Elsevier Science Ltd. All rights reserved.