Methyl 2-(3-fluoro-4-morpholinophenylamino)-2-oxoacetate | 892491-33-7

• 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: Methyl 2-(3-fluoro-4-morpholinophenylamino)-2-oxoacetate
• 英文别名: methyl 2-(3-fluoro-4-morpholin-4-ylanilino)-2-oxoacetate
• CAS: 892491-33-7
• 化学式: C₁₃H₁₅FN₂O₄
• 分子量: 282.272
• InChiKey: RBDHDMJBLSRAHS-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  20
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.38
• 拓扑面积：
  67.9
• 氢给体数：
  1
• 氢受体数：
  6

反应信息

• 作为反应物：
  描述：

  Methyl 2-(3-fluoro-4-morpholinophenylamino)-2-oxoacetate 在 肼 作用下， 以 乙醇 为溶剂， 生成 N-(3-fluoro-4-morpholin-4-ylphenyl)-2-hydrazino-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
• 作为产物：
  描述：

  甲基戊酰氯 、 3-氟-4-(4-吗啉基)苯胺 在 吡啶 作用下， 以 二氯甲烷 为溶剂， 生成 Methyl 2-(3-fluoro-4-morpholinophenylamino)-2-oxoacetate
  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