3-(2-Methylsulfanyl-pyrimidin-4-yl)-4-oxo-4-(3-trifluoromethyl-phenyl)-butyric acid methyl ester | 344465-92-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 3-(2-Methylsulfanyl-pyrimidin-4-yl)-4-oxo-4-(3-trifluoromethyl-phenyl)-butyric acid methyl ester
• 英文别名: 3-(2-Methylsulfanylpyrimidin-4-yl)-4-oxo-4-(3-trifluoromethylphenyl)butyric Acid Methyl Ester；methyl 3-(2-methylsulfanylpyrimidin-4-yl)-4-oxo-4-[3-(trifluoromethyl)phenyl]butanoate
• CAS: 344465-92-5
• 化学式: C₁₇H₁₅F₃N₂O₃S
• 分子量: 384.379
• InChiKey: IMAHEUDRMNUARJ-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  26
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.29
• 拓扑面积：
  94.4
• 氢给体数：
  0
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  3-(2-Methylsulfanyl-pyrimidin-4-yl)-4-oxo-4-(3-trifluoromethyl-phenyl)-butyric acid methyl ester 在 盐酸 作用下， 以 1,4-二氧六环 为溶剂， 反应 24.0h， 以78%的产率得到3-(2-Methylsulfanyl-pyrimidin-4-yl)-4-oxo-4-(3-trifluoromethyl-phenyl)-butyric acid
  参考文献：
  名称：

  Pyridazine based inhibitors of p38 MAPK

  摘要：

  Trisubstituted pyridazines were synthesized and evaluated as in vitro inhibitors of p38 MAPK. The most active isomers were those possessing an aryl group alpha and a heteroaryl group beta relative to the nitrogen atom in the 2-position of the central pyridazine. Additionally, substitution in the 6-position of the central pyridazine with a variety of dialkylamino substituents afforded a set of inhibitors having good (p38 IC50 1-20 nM) in vitro activity. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00834-4
• 作为产物：
  描述：

  溴乙酸甲酯 、 2-(2-Methylsulfanylpyrimidin-4-yl)-1-(3-trifluoromethylphenyl)ethanone 在 sodium hydride 作用下， 以 二甲基亚砜 为溶剂， 反应 2.0h， 以86%的产率得到3-(2-Methylsulfanyl-pyrimidin-4-yl)-4-oxo-4-(3-trifluoromethyl-phenyl)-butyric acid methyl ester
  参考文献：
  名称：

  Pyridazine based inhibitors of p38 MAPK

  摘要：

  Trisubstituted pyridazines were synthesized and evaluated as in vitro inhibitors of p38 MAPK. The most active isomers were those possessing an aryl group alpha and a heteroaryl group beta relative to the nitrogen atom in the 2-position of the central pyridazine. Additionally, substitution in the 6-position of the central pyridazine with a variety of dialkylamino substituents afforded a set of inhibitors having good (p38 IC50 1-20 nM) in vitro activity. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(01)00834-4

文献信息

• Substituted pyridazines having cytokine inhibitory activity
  申请人：Merck & Co., Inc.

  公开号：US06602872B1

  公开（公告）日：2003-08-05

  There are disclosed compounds of formula (I) and pharmaceutically acceptable salts thereof which exhibit utility for the treatment of cytokine mediated diseases such as arthritis.

  公开了式(I)的化合物及其药学上可接受的盐，这些化合物对于治疗细胞因子介导的疾病如关节炎具有实用性。
• US6602872B1
  申请人：——

  公开号：US6602872B1

  公开（公告）日：2003-08-05
• Pyridazine based inhibitors of p38 MAPK
  作者：Charles J McIntyre、Gerald S Ponticello、Nigel J Liverton、Stephen J O’Keefe、Edward A O’Neill、Margaret Pang、Cheryl D Schwartz、David A Claremon

  DOI：10.1016/s0960-894x(01)00834-4

  日期：2002.2

  Trisubstituted pyridazines were synthesized and evaluated as in vitro inhibitors of p38 MAPK. The most active isomers were those possessing an aryl group alpha and a heteroaryl group beta relative to the nitrogen atom in the 2-position of the central pyridazine. Additionally, substitution in the 6-position of the central pyridazine with a variety of dialkylamino substituents afforded a set of inhibitors having good (p38 IC50 1-20 nM) in vitro activity. (C) 2002 Elsevier Science Ltd. All rights reserved.