Methyl 2-oxo-2-(4-piperidin-1-ylanilino)acetate | 892491-27-9

• 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: Methyl 2-oxo-2-(4-piperidin-1-ylanilino)acetate
• 英文别名: methyl 2-oxo-2-(4-piperidin-1-ylanilino)acetate
• CAS: 892491-27-9
• 化学式: C₁₄H₁₈N₂O₃
• mdl: MFCD26144676
• 分子量: 262.309
• InChiKey: AGIIEQNGBQIERM-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  19
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.428
• 拓扑面积：
  58.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  Methyl 2-oxo-2-(4-piperidin-1-ylanilino)acetate 在 肼 作用下， 以 乙醇 为溶剂， 生成 2-hydrazinyl-2-oxo-N-(4-piperidin-1-ylphenyl)acetamide
  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 、 4-(1-哌啶基)苯胺 在 吡啶 作用下， 以 二氯甲烷 为溶剂， 生成 Methyl 2-oxo-2-(4-piperidin-1-ylanilino)acetate
  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

文献信息

• Identification, optimisation and in vivo evaluation of oxadiazole DGAT-1 inhibitors for the treatment of obesity and diabetes
  作者：William McCoull、Matthew S. Addie、Alan M. Birch、Susan Birtles、Linda K. Buckett、Roger J. Butlin、Suzanne S. Bowker、Scott Boyd、Stephen Chapman、Robert D.M. Davies、Craig S. Donald、Clive P. Green、Chloe Jenner、Paul D. Kemmitt、Andrew G. Leach、Graeme C. Moody、Pablo Morentin Gutierrez、Nicholas J. Newcombe、Thorsten Nowak、Martin J. Packer、Alleyn T. Plowright、John Revill、Paul Schofield、Chris Sheldon、Steve Stokes、Andrew V. Turnbull、Steven J.Y. Wang、David P. Whalley、J. Matthew Wood

  DOI：10.1016/j.bmcl.2012.04.117

  日期：2012.6

  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.