(R)-N-[4-(1,4'-bipiperidin-1'-yl)phenyl]-N'-(5-cyclohexyl-2-oxo-1-propyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl)urea

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 哌啶类
• 英文名称: (R)-N-[4-(1,4'-bipiperidin-1'-yl)phenyl]-N'-(5-cyclohexyl-2-oxo-1-propyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl)urea
• 英文别名: 1-[(3S)-5-cyclohexyl-2-oxo-1-propyl-3H-1,4-benzodiazepin-3-yl]-3-[4-(4-piperidin-1-ylpiperidin-1-yl)phenyl]urea
• 化学式: C₃₅H₄₈N₆O₂
• 分子量: 584.805
• InChiKey: BGQKMAPKUALMFZ-MGBGTMOVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  6.3
• 重原子数：
  43
• 可旋转键数：
  7
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.57
• 拓扑面积：
  80.3
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  4-哌啶基哌啶 在 palladium on activated charcoal TEA 、 氢气 作用下， 以 乙醇 、 N,N-二甲基甲酰胺 为溶剂， 生成 (R)-N-[4-(1,4'-bipiperidin-1'-yl)phenyl]-N'-(5-cyclohexyl-2-oxo-1-propyl-2,3-dihydro-1H-1,4-benzodiazepin-3-yl)urea
  参考文献：
  名称：

  Benzodiazepines as Potent and Selective Bradykinin B₁ Antagonists

  摘要：

  Antagonism of the bradykinin B-1 receptor was demonstrated to be a potential treatment for chronic pain and inflammation. Novel benzodiazepines were designed that display subnanomolar affinity for the bradykinin B, receptor (K-i = 0.59 nM) and high selectivity against the bradykinin B-2 receptor (K-i > 10 muM). In vivo efficacy, comparable to morphine, was demonstrated for lead compounds in a rodent hyperalgesia model.

  DOI：

  10.1021/jm034020y

文献信息

• Benzodiazepines as Potent and Selective Bradykinin B₁ Antagonists
  作者：Michael R. Wood、June J. Kim、Wei Han、Bruce D. Dorsey、Carl F. Homnick、Robert M. DiPardo、Scott D. Kuduk、Tanya MacNeil、Kathy L. Murphy、Edward V. Lis、Richard W. Ransom、Gary L. Stump、Joseph J. Lynch、Stacey S. O'Malley、Patricia J. Miller、Tsing-Bau Chen、Charles M. Harrell、Raymond S. L. Chang、Punam Sandhu、Joan D. Ellis、Peter J. Bondiskey、Douglas J. Pettibone、Roger M. Freidinger、Mark G. Bock

  DOI：10.1021/jm034020y

  日期：2003.5.1

  Antagonism of the bradykinin B-1 receptor was demonstrated to be a potential treatment for chronic pain and inflammation. Novel benzodiazepines were designed that display subnanomolar affinity for the bradykinin B, receptor (K-i = 0.59 nM) and high selectivity against the bradykinin B-2 receptor (K-i > 10 muM). In vivo efficacy, comparable to morphine, was demonstrated for lead compounds in a rodent hyperalgesia model.