Ethyl ({4-Oxo-3-[3-(Pyrrolidin-1-Yl)propyl]-3,4-Dihydro[1]benzothieno[3,2-D]pyrimidin-2-Yl}sulfanyl)acetate

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩并嘧啶酮衍生物
• 英文名称: Ethyl ({4-Oxo-3-[3-(Pyrrolidin-1-Yl)propyl]-3,4-Dihydro[1]benzothieno[3,2-D]pyrimidin-2-Yl}sulfanyl)acetate
• 英文别名: ethyl 2-[[4-oxo-3-(3-pyrrolidin-1-ylpropyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetate
• 化学式: C₂₁H₂₅N₃O₃S₂
• mdl: MFCD15085544
• 分子量: 431.6
• InChiKey: SKDRHRAYBYQVNU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  29
• 可旋转键数：
  9
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.48
• 拓扑面积：
  116
• 氢给体数：
  0
• 氢受体数：
  7

文献信息

• COMPOSITIONS OF ALDH1A1 INHIBITORS AND METHODS OF USE IN TREATING CANCER
  申请人：Indiana University Research & Technology Corporation

  公开号：US20150306108A1

  公开（公告）日：2015-10-29

  The present invention provides inhibitors of ALDH1A1 activity which have substantially no effect on either ALDH2 or ALDH3A1. Compositions and methods of use, as well as methods to treat cancer using the ALDH1A1 inhibitors, are also provided.
• USE OF ALDH1A AND AGONIST, CATALYST AND INHIBITOR THEREOF
  申请人：SHANGHAI INSTITUTES FOR BIOLOGICAL SCIENCES, CHINESE ACADEMY OF SCIENCES

  公开号：US20200268855A1

  公开（公告）日：2020-08-27

  Disclosed is the use of ALDH1A and an agonist, a catalysate and an inhibitor thereof. In particular, disclosed is the use of ALDH1A or an agonist thereof, or a catalysate thereof in the preparation of a pharmaceutical composition or a formulation for the treatment and/or prevention of autism.