1-(N-(2-(diethylamino)ethyl)-N-(4-(4-trifluoromethylphenyl)benzyl)amino-carbonylmethyl)-2-(4-fluorobenzyl)thio-5-(2-hydroxyethyl)pyrimidin-4-one | 356057-67-5

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二嗪类
• 英文名称: 1-(N-(2-(diethylamino)ethyl)-N-(4-(4-trifluoromethylphenyl)benzyl)amino-carbonylmethyl)-2-(4-fluorobenzyl)thio-5-(2-hydroxyethyl)pyrimidin-4-one
• 英文别名: N-[2-(Diethylamino)ethyl]-N-[4'-(trifluoromethyl)-4-biphenylylmethyl]-2-(4-fluorobenzylthio)-4-oxo-5-(2-hydroxyethyl)-1,4-dihydropyrimidine-1-acetamide；N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-(2-hydroxyethyl)-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
• CAS: 356057-67-5
• 化学式: C₃₅H₃₈F₄N₄O₃S
• 分子量: 670.771
• InChiKey: XGBQLPVZQWPTIB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.9
• 重原子数：
  47
• 可旋转键数：
  15
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.34
• 拓扑面积：
  102
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  1-(N-(2-(diethylamino)ethyl)-N-(4-(4-trifluoromethylphenyl)benzyl)amino-carbonylmethyl)-2-(4-fluorobenzyl)thio-5-(2-hydroxyethyl)pyrimidin-4-one 在 palladium on activated charcoal 氢气 、 叠氮阴离子 作用下， 生成 1-(N-(2-(diethylamino)ethyl)-N-(4-(4-trifluoromethylphenyl)benzyl)amino-carbonylmethyl)-2-(4-fluorobenzyl)thio-5-(2-aminoethyl)pyrimidin-4-one
  参考文献：
  名称：

  The identification of clinical candidate SB-480848: a potent inhibitor of lipoprotein-associated phospholipase A2

  摘要：

  Modification of the pyrimidone 5-substituent in clinical candidate SB-435495 has given a series of inhibitors of recombinant lipoprotein-associated phospholipase A(2) with sub-nanomolar potency. Cyclopentyl fused derivative 21, SB-480848, showed an enhanced in vitro and in vivo profile versus SB-435495 and has been selected for progression to man. (C) 2003 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(03)00058-1

文献信息

• Novel Compounds
  申请人：SmithKline Beecham plc

  公开号：US20040097525A1

  公开（公告）日：2004-05-20

  Pyrimidone compounds of formula (I): 1 are inhibitors of the enzyme Lp-PLA 2 and are of use is treating atheroscelerosis.

  公式（I）的吡啶酮化合物1是Lp-PLA2酶的抑制剂，可用于治疗动脉粥样硬化。
• Novel compounds
  申请人：——

  公开号：US20020103213A1

  公开（公告）日：2002-08-01

  Pyrimidone compounds of formula (I): 1 are inhibitors of the enzyme Lp-PLA 2 and are of use in treating atheroscelerosis.

  式(I)的吡啶酮化合物1是Lp-PLA2酶的抑制剂，并可用于治疗动脉粥样硬化症。
• 5,6-TRIMETHYLENEPYRIMIDIN-4-ONE COMPOUNDS
  申请人：Leach Andrew Colin

  公开号：US20070155762A1

  公开（公告）日：2007-07-05

  Pyrimidone compounds of formula (I): are inhibitors of the enzyme Lp-PLA 2 and are of use in treating atheroscelerosis.

  公式（I）的吡啶酮化合物是Lp-PLA2酶的抑制剂，可用于治疗动脉粥样硬化。
• NOVEL COMPOUNDS
  申请人：HICKEY Deirdre Mary Bernadette

  公开号：US20120172378A1

  公开（公告）日：2012-07-05

  Pyrimidone compounds of formula (I): are inhibitors of the enzyme Lp-PLA 2 and are of use in treating atherosclerosis.

  公式（I）的嘧啶酮化合物是Lp-PLA2酶的抑制剂，可用于治疗动脉硬化。
• 5,6-Trimethylenepyrimidin-4-one compounds
  申请人：Hickey Deirdre Mary Bernadette

  公开号：US20090170877A1

  公开（公告）日：2009-07-02

  Pyrimidone compounds of formula (I): are inhibitors of the enzyme Lp-PLA 2 and are of use in treating atherosclerosis.

  化合物公式为（I）的吡咯酮类化合物是Lp-PLA2酶的抑制剂，可用于治疗动脉粥样硬化。