[2-(2-Chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate

• 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: [2-(2-Chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 2-[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl]sulfanylpyridine-3-carboxylate
• 化学式: C₃₀H₃₁Cl₂N₅O₁₀S₃
• 分子量: 788.7
• InChiKey: QUSJLALIORQJPP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.2
• 重原子数：
  50
• 可旋转键数：
  13
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  233
• 氢给体数：
  2
• 氢受体数：
  14

文献信息

• MACROLIDE COMPOUNDS AND THEIR USE IN LIVER STAGE MALARIA AND RELATED DISEASE
  申请人：The Johns Hopkins University

  公开号：EP3186258A2

  公开（公告）日：2017-07-05
• [EN] MACROLIDE COMPOUNDS AND THEIR USE IN LIVER STAGE MALARIA AND RELATED DISEASE<br/>[FR] COMPOSÉS MACROLIDES ET LEUR UTILISATION DANS LA MALARIA EN PHASE HÉPATIQUE ET LES MALADIES ASSOCIÉES
  申请人：UNIV JOHNS HOPKINS

  公开号：WO2016033023A2

  公开（公告）日：2016-03-03

  A novel quantum-based computational process for drug discovery and design was used to identify potential novel liver-stage anti-malarial therapeutic molecules. The approach combined the latest big-data advances in high-throughput bioassay development with fundamental scientific knowledge to generate new pharmaceutical leads. Several molecules with no previous association with anti-parasitical activity were identified. These molecules and there use in prevention and/or treatment of Plasmodium infections are provided.