CER 710110

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并间二氧杂环戊烯类
• 英文名称: CER 710110
• 英文别名: (6-nitro-1,3-benzodioxol-5-yl)methyl 4-(2-oxo-3H-benzimidazol-1-yl)piperidine-1-carboxylate
• 化学式: C₂₁H₂₀N₄O₇
• 分子量: 440.412
• InChiKey: NUSBDTNJOHWHOM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  32
• 可旋转键数：
  4
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  126
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  6-硝基-3,4-亚甲基二氧苄乙醇 、 4-（2-酮酸-1-苯并咪唑）哌啶 、 N,N'-羰基二咪唑 以 四氢呋喃 、 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 以95%的产率得到CER 710110
  参考文献：
  名称：

  From Hit to Lead. Combining Two Complementary Methods for Focused Library Design. Application to μ Opiate Ligands

  摘要：

  Compound 1 obtained by random screening and displaying a micromolar activity on the mu opiate receptor was chosen as a starting point for optimization. Two complementary concepts of similarity were used for the design of analogues and compared. These are based, respectively, on a computer-aided comparison of pharmacophoric patterns and on topological similarity. The structure-activity relationships are discussed in light of both similarity concepts. Compound 40, an N-methyl-3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decyl)acetamide derivative, designed by combining the structure-activity relationships enlightened by each method, has a subnanomolar affinity for mu (h) receptor (IC(50) = 0.9 nM). It is a promising lead, allowing the design of a new series of analogues substituted at the N-3 of the spirocycle moiety.

  DOI：

  10.1021/jm010877o

文献信息

• From Hit to Lead. Combining Two Complementary Methods for Focused Library Design. Application to μ Opiate Ligands
  作者：Rébecca Poulain、Dragos Horvath、Béatrice Bonnet、Christian Eckhoff、Béatrice Chapelain、Marie-Christine Bodinier、Benoît Déprez

  DOI：10.1021/jm010877o

  日期：2001.10.1

  Compound 1 obtained by random screening and displaying a micromolar activity on the mu opiate receptor was chosen as a starting point for optimization. Two complementary concepts of similarity were used for the design of analogues and compared. These are based, respectively, on a computer-aided comparison of pharmacophoric patterns and on topological similarity. The structure-activity relationships are discussed in light of both similarity concepts. Compound 40, an N-methyl-3-(4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decyl)acetamide derivative, designed by combining the structure-activity relationships enlightened by each method, has a subnanomolar affinity for mu (h) receptor (IC(50) = 0.9 nM). It is a promising lead, allowing the design of a new series of analogues substituted at the N-3 of the spirocycle moiety.