methyl (E)-4-[[5-(oxolan-2-yl)thiophene-2-carbonyl]amino]but-2-enoate

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩类
• 英文名称: methyl (E)-4-[[5-(oxolan-2-yl)thiophene-2-carbonyl]amino]but-2-enoate
• 化学式: C₁₄H₁₇NO₄S
• 分子量: 295.36
• InChiKey: JONXZCWGCGGMLP-GORDUTHDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  20
• 可旋转键数：
  6
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  92.9
• 氢给体数：
  1
• 氢受体数：
  5

文献信息

• Screening methods for the binding affinity of chemical entities to biological molecules and NEDD4-1 inhibitors identified by the screening methods
  申请人：Northwestern University

  公开号：US10273208B2

  公开（公告）日：2019-04-30

  Disclosed are methods for preparing and screening for an inhibitor of the activity of a biological molecule having a catalytic or non-catalytic cysteine residue. The methods including preparing a library of candidate inhibitor molecules by conjugating an electrophile to a plurality of drug molecules where the library of candidate inhibitor molecules thus formed react with cysteine residues. The library of candidate inhibitor molecules then may be reacted with the biological molecule to identify those inhibitor molecule that react with the catalytic or non-catalytic cysteine residue of the biological molecule in order to identify an inhibitor of the biological molecule.

  本发明公开了制备和筛选具有催化或非催化半胱氨酸残基的生物分子活性抑制剂的方法。这些方法包括制备候选抑制剂分子库，方法是将亲电子体与多个药物分子共轭，由此形成的候选抑制剂分子库与半胱氨酸残基发生反应。然后可将候选抑制剂分子库与生物分子反应，以确定那些与生物分子的催化或非催化半胱氨酸残基反应的抑制剂分子，从而确定生物分子的抑制剂。
• SCREENING METHODS FOR THE BINDING AFFINITY OF CHEMICAL ENTITIES TO BIOLOGICAL MOLECULES AND NEDD4-1 INHIBITORS IDENTIFIED BY THE SCREENING METHODS
  申请人：NORTHWESTERN UNIVERSITY

  公开号：US20160016893A1

  公开（公告）日：2016-01-21

  Disclosed are methods for screening for the binding affinity of chemical entities to other bioactive molecules. The screened chemical entities may be utilized in pharmaceutical composition or therapeutic methods for treating disease or disorders associated with the bioactive molecules including NEDD4-1.
• US9586890B2
  申请人：——

  公开号：US9586890B2

  公开（公告）日：2017-03-07
• [EN] SYSTEMS AND METHODS FOR DEVELOPING COVALENT INHIBITOR LIBRARIES FOR SCREENING USING VIRTUAL DOCKING AND EXPERIMENTAL APPROACHES<br/>[FR] SYSTÈMES ET PROCÉDÉS DE DÉVELOPPEMENT DE BIBLIOTHÈQUES D'INHIBITEURS COVALENTS POUR LE CRIBLAGE À L'AIDE D'APPROCHES EXPÉRIMENTALES ET D'ACCUEIL VIRTUELLES
  申请人：UNIV NORTHWESTERN

  公开号：WO2018112315A1

  公开（公告）日：2018-06-21

  Disclosed are methods and systems for screening covalent ligand libraries to identify potential covalent inhibitors. The methods and systems may also be used to generate a covalent inhibitor library from natural ligands. These covalent inhibitors bind to the receptor irreversibly after initial reversible binding. The covalent inhibitor identified or designed using the present methods may specifically bind to and covalently modify a receptor.