2-hydrazineyl-N-(3-methyl-4-morpholinophenyl)-2-oxoacetamide | 892491-51-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 恶嗪烷类
• 英文名称: 2-hydrazineyl-N-(3-methyl-4-morpholinophenyl)-2-oxoacetamide
• CAS: 892491-51-9
• 化学式: C₁₃H₁₈N₄O₃
• 分子量: 278.311
• InChiKey: YTVNGHYRVBOAIN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.24
• 重原子数：
  20.0
• 可旋转键数：
  2.0
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  96.69
• 氢给体数：
  3.0
• 氢受体数：
  5.0

反应信息

• 作为反应物：
  描述：

  2-hydrazineyl-N-(3-methyl-4-morpholinophenyl)-2-oxoacetamide 、 异硫氰酸(2-氟苯)酯 在 polymer-supported carbodiimide 作用下， 生成 5-[(2-fluorophenyl)amino]-N-[3-methyl-4-(4-morpholinyl)phenyl]-1,3,4-oxadiazole-2-carboxamide
  参考文献：
  名称：

  Identification, optimisation and in vivo evaluation of oxadiazole DGAT-1 inhibitors for the treatment of obesity and diabetes

  摘要：

  A novel series of DGAT-1 inhibitors was discovered from an oxadiazole amide high throughput screening (HTS) hit. Optimisation of potency and ligand lipophilicity efficiency (LLE) resulted in a carboxylic acid containing clinical candidate 53 (AZD3988), which demonstrated excellent DGAT-1 potency (0.6 nM), good pharmacokinetics and pre-clinical in vivo efficacy that could be rationalised through a PK/PD relationship. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.04.117
• 作为产物：
  描述：

  methyl 2-((3-methyl-4-morpholinophenyl)amino)-2-oxoacetate 在 肼 作用下， 以 乙醇 为溶剂， 生成 2-hydrazineyl-N-(3-methyl-4-morpholinophenyl)-2-oxoacetamide
  参考文献：
  名称：

  Identification, optimisation and in vivo evaluation of oxadiazole DGAT-1 inhibitors for the treatment of obesity and diabetes

  摘要：

  A novel series of DGAT-1 inhibitors was discovered from an oxadiazole amide high throughput screening (HTS) hit. Optimisation of potency and ligand lipophilicity efficiency (LLE) resulted in a carboxylic acid containing clinical candidate 53 (AZD3988), which demonstrated excellent DGAT-1 potency (0.6 nM), good pharmacokinetics and pre-clinical in vivo efficacy that could be rationalised through a PK/PD relationship. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.04.117