[3-(3-fluorophenyl)-4-oxo-3,4,5,6,7,8-hexahydro-9-thia-1,3,7-triazafluoren-2-ylsulfanyl]acetic acid ethyl ester | 851852-75-0

• 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-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-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-5-yl]sulfanyl]acetate
• CAS: 851852-75-0
• 化学式: C₁₉H₁₈FN₃O₃S₂
• 分子量: 419.501
• InChiKey: QMUBAPLEILCBQH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  28
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  125
• 氢给体数：
  1
• 氢受体数：
  8

反应信息

• 作为反应物：
  描述：

  [3-(3-fluorophenyl)-4-oxo-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-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：

  N-叔丁氧羰基-4-哌啶酮 在 吗啉 、 吡啶 、 sodium methylate 、 potassium carbonate 、 sulfur 、 三氟乙酸 作用下， 以 甲醇 、 乙醇 、 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 [3-(3-fluorophenyl)-4-oxo-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。
• Field-deployable cartridge method and test kit for arsenic
  申请人：Board of Trustees of Michigan State University

  公开号：US20040101971A1

  公开（公告）日：2004-05-27

  A method and test for field sample arsenic speciation in aqueous solutions, in particular, arsenic speciation in drinking water, is described. In particular, the method and test uses in series three columns wherein the first column removes interfering cations from water, the second column removes dimethylarsenate (DMA) from the water, and the third column removes As(V) (collectively H 3 AsO 4 /H 2 AsO 4 − /HAsO 4 2− /AsO 4 3− ) and monomethylarsinate (MMA) while As(III) (collectively H 3 AsO 3 /H 2 AsO 3 − /HAsO 3 2− /AsO 3 3− ) remains in the water effluent. The bound arsenic species are separately eluted from the columns in a laboratory and then each of the eluants and the effluent are tested for the arsenic species, preferably using graphite furnace atomic absorption spectroscopy.

  描述了一种现场取样检测水溶液中砷（特别是饮用水中砷）含量的方法和测试。特别是，该方法和测试串联使用了三个色谱柱，其中第一个色谱柱去除水中的干扰阳离子，第二个色谱柱去除水中的二甲基砷酸酯（DMA），第三个色谱柱去除 As(V)（统称为 H 3 AsO 4 /H 2 AsO 4 - /HAsO 4 2- /AsO 4 3- ）和单甲胂酸盐（MMA），而 As(III)（统称为 H 3 AsO 3 /H 2 AsO 3 - /HAsO 3 2- /AsO 3 3- ）残留在出水中。在实验室中将结合的砷物种分别从色谱柱中洗脱出来，然后对每种洗脱液和出水进行砷物种检测，最好使用石墨炉原子吸收光谱法。
• WO2006/60702
  申请人：——

  公开号：——

  公开（公告）日：——
• US7153698B2
  申请人：——

  公开号：US7153698B2

  公开（公告）日：2006-12-26
• [EN] SUBSTITUED 3,4-DIHYDROTHIENO [2,3-D] PYRMIDINES AS TISSUE TRANSGLUTAMINASE INHIBITORS<br/>[FR] INHIBITEURS DE LA TRANSGLUTAMINASE TISSULAIRE
  申请人：BRIGHAM & WOMENS HOSPITAL

  公开号：WO2006060702A1

  公开（公告）日：2006-06-08

  [EN] 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.
  [FR] L'invention concerne de nouveaux composés et méthodes permettant de traiter des troubles associés à la transglutaminase, tels que la maladie coeliaque, la maladie d'Alzheimer et la maladie de Huntington. Certains composés selon l'invention possèdent des inhibiteurs de la transglutaminase tissulaire qui comprennent des fractions thiophène. Des méthodes selon l'invention comprennent le traitement des troubles associés à la transglutaminase à l'aide des inhibiteurs de la transglutaminase.