methyl {[4-(4-acetylpiperazin-1-yl)phenyl]amino}(oxo)acetate | 892491-29-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪烷类
• 英文名称: methyl {[4-(4-acetylpiperazin-1-yl)phenyl]amino}(oxo)acetate
• 英文别名: Methyl 2-(4-(4-acetylpiperazin-1-yl)phenylamino)-2-oxoacetate；methyl 2-[4-(4-acetylpiperazin-1-yl)anilino]-2-oxoacetate
• CAS: 892491-29-1
• 化学式: C₁₅H₁₉N₃O₄
• 分子量: 305.334
• InChiKey: OASDCPZOMCCKDS-UHFFFAOYSA-N

物化性质

• 密度：
  1.287±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  22
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.4
• 拓扑面积：
  79
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  methyl {[4-(4-acetylpiperazin-1-yl)phenyl]amino}(oxo)acetate 在 肼 作用下， 以 乙醇 为溶剂， 生成 N-[4-(4-acetylpiperazin-1-yl)phenyl]-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 、 1-乙酰基-4-(4-氨基苯基)哌嗪 在 吡啶 作用下， 以 二氯甲烷 为溶剂， 生成 methyl {[4-(4-acetylpiperazin-1-yl)phenyl]amino}(oxo)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

• OXADIAZOLE DERIVATIVES AS DGAT INHIBITORS
  申请人：Butlin Roger John

  公开号：US20090215779A1

  公开（公告）日：2009-08-27

  Compounds of Formula (I): wherein R 1 -R 2 , W and Y are as described in the specification, and their salts and pro-drugs, are inhibitors of DGAT and are thereby useful in the treatment of, for example, obesity. Processes for preparing compounds of formula (I) are also described.

  式(I)的化合物：其中R1-R2、W和Y如规范所述，以及它们的盐和前药，是DGAT的抑制剂，因此在治疗肥胖症等方面是有用的。本文还描述了制备式(I)化合物的过程。
• WO2006/134317
  申请人：——

  公开号：——

  公开（公告）日：——
• 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.