(E)-4-amino-4-ethoxybut-3-en-2-one

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: (E)-4-amino-4-ethoxybut-3-en-2-one
• 化学式: C₆H₁₁NO₂
• 分子量: 129.159
• InChiKey: BSIRSHOHZPLKID-GQCTYLIASA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.6
• 重原子数：
  9
• 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：
  52.3
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  (E)-4-amino-4-ethoxybut-3-en-2-one 、 1,2,4,5-四嗪-3,6-二羧酸二甲酯 以 二氯甲烷 为溶剂， 反应 0.33h， 以45%的产率得到dimethyl 4-acetyl-5-aminopyridazine-3,6-dicarboxylate
  参考文献：
  名称：

  [4+2] Cycloaddition of Dimethyl 1,2,4,5-Tetrazine-3,6-dicarboxylate with EWG-Substituted Primary Ketene N,O-Acetals : Synthesis of Tetrafunctional Pyridazines and Pyrroles

  摘要：

  一系列由 EWG 取代的原酮 N,O-乙醛与四嗪-3,6-二羧酸反应，通过 [4+2] 环加成反应生成了四官能化的哒嗪，这些哒嗪具有一个 EWG 基团、一个原氨基官能团和两个酯分子。对哒嗪进行还原缩环，可得到氨基吡咯衍生物。用四嗪-3,6-二羧酸处理氰酰胺可得到 5-氨基-1,2,4-三嗪衍生物，该衍生物被重新排列为 4-氨基咪唑-2,5-二羧酸二甲酯。

  DOI：

  10.1055/s-2006-926425
• 作为产物：
  描述：

  ethyl 3-oxobutanimidoate hydrochloride 在 碳酸氢钠 作用下， 反应 0.17h， 以95%的产率得到(E)-4-amino-4-ethoxybut-3-en-2-one
  参考文献：
  名称：

  内尼采斯库反应合成 3-EWG-取代的 2-氨基-5-羟基吲哚

  摘要：

  一系列被吸电子基团取代的伯烯酮缩醛胺 2 与 1,4-苯醌 (1) 反应生成新的 3-EWG-取代的 2-氨基-5-羟基吲哚 3a-f。用萘醌 (20a) 和杂芳族醌 20b-d 处理 3,3-二氨基丙烯酸乙酯 (2a) 得到 [g] 环化的 2-氨基吲哚-3-羧酸盐 21a-d。

  DOI：

  10.1055/s-2005-872074

文献信息

• 9H-PYRIMIDO[4,5-B]INDOLES AND RELATED ANALOGS AS BET BROMODOMAIN INHIBITORS
  申请人：THE REGENTS OF THE UNIVERSITY OF MICHIGAN

  公开号：US20150246923A1

  公开（公告）日：2015-09-03

  The present disclosure provides substituted 9H-pyrimido[4,5-b]indoles and 5H-pyrido[4,3-b]indoles and related analogs represented by Formula I: and the pharmaceutically acceptable salts, hydrates, and solvates thereof, wherein R 1a , A, B 1 , B 2 , G, X 1 , Y 1 , Y 2 , and Y 3 are as defined as set forth in the specification. The present disclosure is also directed to the use of compounds of Formula I to treat a condition or disorder responsive to inhibition of BET bromodomains. Compounds of the present disclosure are especially useful for treating cancer.

  本公开提供了代表为式I的替代的9H-嘧啶并[4,5-b]吲哚和5H-吡啶并[4,3-b]吲哚及相关类似物的药用可接受的盐、水合物和溶剂合物，其中R1a、A、B1、B2、G、X1、Y1、Y2和Y3如规范中所定义。本公开还涉及使用式I的化合物来治疗对BET溴结构域抑制敏感的状况或疾病。本公开的化合物特别适用于治疗癌症。
• NITROGEN-CONTAINING HETEROCYCLIC COMPOUNDS AND METHODS OF USE THEREOF
  申请人：Palani Anandan

  公开号：US20110152259A1

  公开（公告）日：2011-06-23

  The present invention provides compounds of Formula (I): and pharmaceutically acceptable salts, solvates, esters, and tautomers thereof, wherein: Q is selected from the group consisting of: and L is selected from the group consisting of: pharmaceutically compositions comprising one or more compounds of formula (I), and methods of using the compounds of formula (I).

  本发明提供了公式（I）的化合物：以及其药学上可接受的盐、溶剂化合物、酯和互变异构体，其中：Q选自以下组的群体：和L选自以下组的群体：包含一种或多种公式（I）化合物的药学组合物，以及使用公式（I）化合物的方法。
• N-SUBSTITUTED PYRAZOLYL GUANIDINE F1F0-ATPASE INHIBITORS AND THERAPEUTIC USES THEREOF
  申请人：LYCERA CORPORATION

  公开号：US20160304464A1

  公开（公告）日：2016-10-20

  The invention provides pyrazolyl guanidine compounds that inhibit F 1 F 0 -ATPase, and methods of using pyrazolyl guanidine compounds as therapeutic agents to treat medical disorders, such as an immune disorder, inflammatory condition, or cancer.
• 9H-PYRIMIDO [4,5-B]INDOLES AND RELATED ANALOGS AS BET BROMODOMAIN INHIBITORS
  申请人：THE REGENTS OF THE UNIVERSITY OF MICHIGAN

  公开号：US20170210761A1

  公开（公告）日：2017-07-27

  The present disclosure provides substituted 9H-pyrimido[4,5-b]indoles and 5H-pyrido[4,3-b]indoles and related analogs represented by Formula I: and the pharmaceutically acceptable salts, hydrates, and solvates thereof, wherein R 1a , A, B 1 , B 2 , G, X 1 , Y 1 , Y 2 , and Y 3 are as defined as set forth in the specification. The present disclosure is also directed to the use of compounds of Formula I to treat a condition or disorder responsive to inhibition of BET bromodomains. Compounds of the present disclosure are especially useful for treating cancer.
• SULFONYLUREAS AND RELATED COMPOUNDS AND USE OF SAME
  申请人：THE UNIVERSITY OF QUEENSLAND

  公开号：US20180044287A1

  公开（公告）日：2018-02-15

  The present invention provides for certain sulfonyl ureas and related compounds which have advantageous properties and show useful activity in the inhibition of activation of the NLRP3 inflammasome. Such compounds are useful in the treatment of a wide range of disorders in which the inflammation process, or more specifically the NLRP3 inflammasome, have been implicated as being a key factor.