1,1’-(ethane-1,2-diyl)diguanidine sulfate | 2016-94-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机硫酸及其衍生物
• 英文名称: 1,1’-(ethane-1,2-diyl)diguanidine sulfate
• 英文别名: 1,1'-(ethane-1,2-diyl)diguanidine sulfate；N,N'''-ethanediyl-di-guanidine; sulfate；N,N'''-Aethandiyl-di-guanidin; Sulfat；2-[2-(Diaminomethylideneamino)ethyl]guanidine; sulfuric acid；2-[2-(diaminomethylideneamino)ethyl]guanidine;sulfuric acid
• CAS: 2016-94-6
• 化学式: C₄H₁₂N₆*H₂O₄S
• 分子量: 242.259
• InChiKey: NPQKICOQQSIGIQ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -3.12
• 重原子数：
  15
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  212
• 氢给体数：
  6
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  乙二胺 、 S-甲基异硫脲硫酸盐 以 乙醇 、 水 为溶剂， 反应 24.0h， 以18%的产率得到1,1’-(ethane-1,2-diyl)diguanidine sulfate
  参考文献：
  名称：

  [EN] METHODS AND COMPOSITIONS COMPRISING GUANIDINES FOR TREATING BIOFILMS
  [FR] MÉTHODES ET COMPOSITIONS COMPRENANT DES GUANIDINES DESTINÉS AU TRAITEMENT DE BIOFILMS

  摘要：

  描述了使用胍类物质治疗或减少生物膜、治疗与生物膜有关的疾病、促使生物膜解体以及预防生物膜形成的方法。

  公开号：

  WO2014078801A1

文献信息

• [EN] METHODS AND COMPOSITIONS COMPRISING GUANIDINES FOR TREATING BIOFILMS<br/>[FR] MÉTHODES ET COMPOSITIONS COMPRENANT DES GUANIDINES DESTINÉS AU TRAITEMENT DE BIOFILMS
  申请人：HARVARD COLLEGE

  公开号：WO2014078801A1

  公开（公告）日：2014-05-22

  Methods of treating or reducing biofilms, treating a biofilm-related disorder, triggering biofilm disassembly, and preventing biofilm formation using guanidines is described.

  描述了使用胍类物质治疗或减少生物膜、治疗与生物膜有关的疾病、促使生物膜解体以及预防生物膜形成的方法。
• Synthesis and Activity of Biomimetic Biofilm Disruptors
  作者：Thomas Böttcher、Ilana Kolodkin-Gal、Roberto Kolter、Richard Losick、Jon Clardy

  DOI：10.1021/ja3120955

  日期：2013.2.27

  Biofilms are often associated with human bacterial infections, and the natural tolerance of biofilms to antibiotics challenges treatment. Compounds with anti-biofilm activity could become useful adjuncts to antibiotic therapy. We used norspermidine, a natural trigger for biofilm disassembly in the developmental cycle of Bacillus subtilis, to develop guanidine and biguanide compounds with up to 20-fold increased potency in preventing biofilm formation and breaking down existing biofilms. These compounds also were active against pathogenic Staphylococcus aureus. An integrated approach involving structure activity relationships, protonation constants, and crystal structure data on a focused synthetic library revealed that precise spacing of positively charged groups and the total charge at physiological pH distinguish potent biofilm inhibitors.