[3-(3-fluorophenyl)-4-oxo-7-propyl-3,4,5,6,7,8-hexahydro-9-thia-1,3,7-triazafluoren-2-ylsulfanyl]acetic acid ethyl ester | 851852-77-2

• 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: [3-(3-fluorophenyl)-4-oxo-7-propyl-3,4,5,6,7,8-hexahydro-9-thia-1,3,7-triazafluoren-2-ylsulfanyl]acetic acid ethyl ester
• 英文别名: ethyl 2-[[4-(3-fluorophenyl)-3-oxo-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate
• CAS: 851852-77-2
• 化学式: C₂₂H₂₄FN₃O₃S₂
• 分子量: 461.581
• InChiKey: PDKWFFRPHYTRKI-UHFFFAOYSA-N

物化性质

• 沸点：
  616.4±65.0 °C(predicted)
• 密度：
  1.39±0.1 g/cm3(Temp: 20 °C; Press: 760 Torr)(predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.6
• 重原子数：
  31
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  116
• 氢给体数：
  0
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  [3-(3-fluorophenyl)-4-oxo-7-propyl-3,4,5,6,7,8-hexahydro-9-thia-1,3,7-triazafluoren-2-ylsulfanyl]acetic acid ethyl ester 在 肼 作用下， 以 乙醇 为溶剂， 生成 2-[[4-(3-Fluorophenyl)-3-oxo-11-propyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetohydrazide
  参考文献：
  名称：

  Structure–activity relationship study of novel tissue transglutaminase inhibitors

  摘要：

  Thieno[2,3-d]pyrimidin-4-one acylhydrazide derivatives were discovered as moderately potent inhibitors of TGase 2 (tissue transglutaminase) utilizing a fluorescence-based assay that measured TGase 2 catalyzed incorporation of the dansylated Lys derivative alpha-N-Boc-Lys-CH2-CH2-dansyl into the protein substrate N,N-dimethylated-casein. A SAR study revealed that the acylhydrazide thioether side-chain and the thiophene ring were critical to inhibitory activity. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.02.005
• 作为产物：
  描述：

  6-(叔丁基)-3-乙基-2-氨基-4,7-二氢噻吩[2,3-C]吡啶二甲酸叔丁酯 在 吡啶 、 sodium methylate 、 三乙酰氧基硼氢化钠 、 potassium carbonate 、 溶剂黄146 、 三氟乙酸 作用下， 以 甲醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 [3-(3-fluorophenyl)-4-oxo-7-propyl-3,4,5,6,7,8-hexahydro-9-thia-1,3,7-triazafluoren-2-ylsulfanyl]acetic acid ethyl ester
  参考文献：
  名称：

  Structure–activity relationship study of novel tissue transglutaminase inhibitors

  摘要：

  Thieno[2,3-d]pyrimidin-4-one acylhydrazide derivatives were discovered as moderately potent inhibitors of TGase 2 (tissue transglutaminase) utilizing a fluorescence-based assay that measured TGase 2 catalyzed incorporation of the dansylated Lys derivative alpha-N-Boc-Lys-CH2-CH2-dansyl into the protein substrate N,N-dimethylated-casein. A SAR study revealed that the acylhydrazide thioether side-chain and the thiophene ring were critical to inhibitory activity. (c) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.02.005

文献信息

• Tissue transglutaminase inhibitors
  申请人：Stein L. Ross

  公开号：US20060183759A1

  公开（公告）日：2006-08-17

  The present invention provides novel compounds and methods useful for treating transglutaminase associated disorders such as celiac spru, Alzheimer's disease and Huntington's disease. Certain compounds of the invention are tissue transglutaminase inhibitors that comprise thiophene moieties. Methods of the invention include treatment of transglutaminase associated disorders with inhibitors of transglutaminase.

  本发明提供了一种治疗转酰胺酶相关疾病的新化合物和方法，例如腹泻性脆皮病、阿尔茨海默病和亨廷顿病。本发明的某些化合物是组织转酰胺酶抑制剂，包括噻吩基团。本发明的方法包括使用转酰胺酶抑制剂治疗转酰胺酶相关疾病。
• WO2006/60702
  申请人：——

  公开号：——

  公开（公告）日：——
• Electronic device for communication with living cells
  申请人：YISSUM RESEARCH DEVELOPMENT COMPANY OF THE HEBREW UNIVERSITY OF JERUSALEM

  公开号：EP1634075B1

  公开（公告）日：2015-01-14
• ELECTRONIC DEVICE FOR COMMUNICATION WITH LIVING CELLS
  申请人：YISSUM RESEARCH DEVELOPMENT COMPANY OF THE HEBREW UNIVERSITY OF JERUSALEM

  公开号：EP1634075A1

  公开（公告）日：2006-03-15
• [EN] ELECTRONIC DEVICE FOR COMMUNICATION WITH LIVING CELLS<br/>[FR] DISPOSITIF ELECTRONIQUE PERMETTANT DE COMMUNIQUER AVEC DES CELLULES VIVANTES
  申请人：YISSUM RES DEV CO

  公开号：WO2004109282A1

  公开（公告）日：2004-12-16

  The present invention provides a surface-substrate for adherence of cells thereto. The surface-substrate comprises at least one micronail structure protruding from the surface, at least a region of the micronail having cellular-internalization promoting properties. The invention also provides an electronic device comprising a transistor structure, in which a gate electrode is formed with the at least one micronail protruding from the surface thereof.