3-Methoxy-2-oxopropanoic acid | 89281-67-4

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3-Methoxy-2-oxopropanoic acid
• CAS: 89281-67-4
• 化学式: C₄H₆O₄
• mdl: MFCD19229534
• 分子量: 118.089
• InChiKey: WAYDKZIIYRPMAB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -0.4
• 重原子数：
  8
• 可旋转键数：
  3
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  63.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-[3-(4-chlorophenyl)-4-piperidin-4-yl-1H-pyrazol-5-yl]pyrimidine 、 3-Methoxy-2-oxopropanoic acid 在 4-二甲氨基吡啶 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 、 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 1-(4-(3-(4-chlorophenyl)-4-(pyrimidin-4-yl)-1H-pyrazol-5-yl)piperidin-1-yl)-2-methoxyethanone
  参考文献：
  名称：

  Identification of SD-0006, a potent diaryl pyrazole inhibitor of p38 MAP kinase

  摘要：

  Starting from an initial HTS screening lead, a novel series of C(5)-substituted diaryl pyrazoles were developed that showed potent inhibition of p38 alpha kinase. Key to this outcome was the switch from a pyridyl to pyrimidine at the C(4)-position leading to analogs that were potent in human whole blood based cell assay as well as in a number of animal efficacy models for rheumatoid arthritis. Ultimately, we identified a clinical candidate from this substrate; SD-0006. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.02.047

文献信息

• Identification of SD-0006, a potent diaryl pyrazole inhibitor of p38 MAP kinase
  作者：John K. Walker、Shaun R. Selness、Rajesh V. Devraj、Michael E. Hepperle、Win Naing、Huey Shieh、Ravi Kurambail、Syaulan Yang、Daniel L. Flynn、Alan G. Benson、Dean M. Messing、Tom Dice、Tina Kim、R.J. Lindmark、Joseph B. Monahan、Joseph Portanova

  DOI：10.1016/j.bmcl.2010.02.047

  日期：2010.4

  Starting from an initial HTS screening lead, a novel series of C(5)-substituted diaryl pyrazoles were developed that showed potent inhibition of p38 alpha kinase. Key to this outcome was the switch from a pyridyl to pyrimidine at the C(4)-position leading to analogs that were potent in human whole blood based cell assay as well as in a number of animal efficacy models for rheumatoid arthritis. Ultimately, we identified a clinical candidate from this substrate; SD-0006. (C) 2010 Elsevier Ltd. All rights reserved.