methyl 4-((2-((5-chloropyridin-2-yl)carbamoyl)phenyl)carbamoyl)benzimidothioate | 1159506-20-3

• 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: methyl 4-((2-((5-chloropyridin-2-yl)carbamoyl)phenyl)carbamoyl)benzimidothioate
• CAS: 1159506-20-3
• 化学式: C₂₁H₁₇ClN₄O₂S
• 分子量: 424.911
• InChiKey: VDBYJRFEKCJPFZ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.93
• 重原子数：
  29.0
• 可旋转键数：
  5.0
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.05
• 拓扑面积：
  94.94
• 氢给体数：
  3.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  methyl 4-((2-((5-chloropyridin-2-yl)carbamoyl)phenyl)carbamoyl)benzimidothioate 在 溶剂黄146 、 肼 作用下， 以 甲醇 为溶剂， 生成 C₂₀H₁₇ClN₆O₂
  参考文献：
  名称：

  Anthranilamide-based N,N-dialkylbenzamidines as potent and orally bioavailable factor Xa inhibitors: P4 SAR

  摘要：

  Anthranilamide-based benzamidine compound 4 and its N-substituted analogs were designed and examined as factor Xa inhibitors using substituted benzamidines as unconventional S4 binding element. A group of N,N-dialkylbenzamidines (11, 17 and 24) have been discovered as potent factor Xa inhibitors with strong anticoagulant activity and promising oral PK profiles. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.02.114
• 作为产物：
  描述：

  C₂₀H₁₅ClN₄O₂S 、 碘甲烷 以 丙酮 为溶剂， 反应 0.5h， 生成 methyl 4-((2-((5-chloropyridin-2-yl)carbamoyl)phenyl)carbamoyl)benzimidothioate
  参考文献：
  名称：

  Anthranilamide-based N,N-dialkylbenzamidines as potent and orally bioavailable factor Xa inhibitors: P4 SAR

  摘要：

  Anthranilamide-based benzamidine compound 4 and its N-substituted analogs were designed and examined as factor Xa inhibitors using substituted benzamidines as unconventional S4 binding element. A group of N,N-dialkylbenzamidines (11, 17 and 24) have been discovered as potent factor Xa inhibitors with strong anticoagulant activity and promising oral PK profiles. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.02.114