1-methoxy-3-oxobut-1-en-2-yl acetate | 74441-37-5

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 1-methoxy-3-oxobut-1-en-2-yl acetate
• 英文别名: (1-methoxy-3-oxobut-1-en-2-yl) acetate
• CAS: 74441-37-5
• 化学式: C₇H₁₀O₄
• 分子量: 158.154
• InChiKey: FNJQMZSSPJYRSD-UHFFFAOYSA-N

物化性质

• 沸点：
  249.0±35.0 °C(Predicted)
• 密度：
  1.094±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.1
• 重原子数：
  11
• 可旋转键数：
  4
• 环数：
  0.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  52.6
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  1-methoxy-3-oxobut-1-en-2-yl acetate 在 4-甲基苯磺酸吡啶 、 lithium hexamethyldisilazane 作用下， 生成 5-acetoxy-2-methyl-pyran-4-one
  参考文献：
  名称：

  Synthesis and Evaluation of Heterocyclic Catechol Mimics as Inhibitors of Catechol-O-methyltransferase (COMT)

  摘要：

  3-Hydroxy-4-pyridinones and 5-hydroxy-4-pyrimidinones were identified as inhibitors of catechol-O-methyltransferase (COMT) in a high throughput screen. These heterocyclic catechol mimics exhibit potent inhibition of the enzyme and an improved toxicity profile versus the marketed nitrocatechol inhibitors tolcapone and entacapone. Optimization of the series was aided by X-ray cocrystal structures of the novel inhibitors in complex with COMT and cofactors SAM and Mg2+. The crystal structures suggest a mechanism of inhibition for these heterocyclic inhibitors distinct from previously disclosed COMT inhibitors.

  DOI：

  10.1021/ml500502d
• 作为产物：
  描述：

  Methyl-(1,2-diacetoxy-2-methoxy-ethyl)-keton 在 吡啶 作用下， 反应 4.0h， 生成 1-methoxy-3-oxobut-1-en-2-yl acetate
  参考文献：
  名称：

  MACROCYCLIC DERIVATIVES AS FACTOR XIA INHIBITORS

  摘要：

  大环衍生物、所述衍生物的制备方法、含有所述衍生物的药用组合物，以及作为治疗剂，特别是在作为XIa因子抑制剂以及用于治疗和预防血栓栓塞和其他疾病的药物中的应用。具体公开了一种由式(I)表示的化合物，及其异构体和药学上可接受的盐。

  公开号：

  EP4006029A1

文献信息

• INHIBITORS OF CATECHOL O-METHYL TRANSFERASE AND THEIR USE IN THE TREATMENT OF PSYCHOTIC DISORDERS
  申请人：Wolkenberg Scott

  公开号：US20130084346A1

  公开（公告）日：2013-04-04

  The present invention relates to 4-pyridinone compounds which are inhibitors of catechol O-methyltransferase (COMT), and are useful in the treatment and prevention of neurological and psychiatric disorders and diseases in which COMT enzyme is involved. The present invention also relates to pharmaceutical compositions comprising these compounds and the use of these compounds and compositions in the prevention or treatment of such diseases in which COMT is involved.

  本发明涉及4-吡啶酮类化合物，它们是儿茶酚-O-甲基转移酶(COMT)的抑制剂，适用于治疗和预防神经和精神障碍以及COMT酶参与的疾病。本发明还涉及包含这些化合物的药物组合物以及这些化合物和组合物在预防或治疗COMT参与的这类疾病中的使用。
• Inhibitors of catechol O-methyl transferase and their use in the treatment of psychotic disorders
  申请人：Wolkenberg Scott

  公开号：US09024032B2

  公开（公告）日：2015-05-05

  The present invention relates to 4-pyridinone compounds which are inhibitors of catechol O-methyltransferase (COMT), and are useful in the treatment and prevention of neurological and psychiatric disorders and diseases in which COMT enzyme is involved. The present invention also relates to pharmaceutical compositions comprising these compounds and the use of these compounds and compositions in the prevention or treatment of such diseases in which COMT is involved.

  本发明涉及4-吡啶酮化合物，它们是儿茶酚-O-甲基转移酶（COMT）的抑制剂，可用于治疗和预防神经系统和精神疾病和疾病，其中COMT酶参与。本发明还涉及包含这些化合物的制药组合物以及在预防或治疗COMT参与的这种疾病中使用这些化合物和组合物。