(4Z)-2-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吲哚及其衍生物
• 英文名称: (4Z)-2-[[1-[(3,5-dinitrophenyl)methyl]-3,3-dimethylindol-2-ylidene]methyl]-3-hydroxy-4-[(1,3,3-trimethylindol-1-ium-2-yl)methylidene]cyclobut-2-en-1-one
• 化学式: C34H31N4O6+
• 分子量: 591.6
• InChiKey: ZXXHMBXKWQQRCJ-UHFFFAOYSA-O

计算性质

• 辛醇/水分配系数(LogP)：
  6
• 重原子数：
  44
• 可旋转键数：
  4
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  135
• 氢给体数：
  1
• 氢受体数：
  7

文献信息

• Method and Reagent for Measuring Nitroreductase Enzyme Activity
  申请人：West Richard Martin

  公开号：US20080317674A1

  公开（公告）日：2008-12-25

  Disclosed are nitro-substituted squaraine reporter dyes and methods using such dyes for detecting nitroreductase enzyme activity and nitroreductase gene expression in cellular assays. The dyes are of the structure: in which Z 1 and Z 2 independently represent a phenyl or a naphthyl ring system; X and Y are selected from oxygen, sulphur, —CH═CH— and the group: R 1 and R 2 are selected from C 1 -C 4 alkyl, —(CH 2 ) n —P, —(CH 2 ) 2 —O} p —R 6 and group W; where P is selected from COOR 7 , SO 3 − and OH, W is mono- or di-substituted nitrobenzyl, R 6 is methyl or ethyl, R 7 is selected from H, C 1 -C 4 alkyl and CH 2 OC(O)R 8 , where R 8 is methyl, or t-butyl, n is an integer from 1 to 10, and p is an integer from 1 to 3; R 3 and R 4 are selected from hydrogen, NO 2 , halogen, SO 3 − , C 1 -C 4 alkoxy and —(CH 2 ) m , —COOR 7 ; where R 7 is hereinbefore defined and m is 0 or an integer from 1 to 5; R 5 is C 1 -C 6 alkyl optionally substituted with COOR 7 , SO 3 − , or OH; where R 7 is hereinbefore defined; and at least one of groups R 1 , R 2 , R 3 and R 4 comprises at least one N0 2 group. Also provided are methods for screening for a test agent whose effect upon nitroreductase enzyme activity and nitroreductase gene expression is to be determined.

  本发明涉及硝基取代的方酰亚胺报告染料，以及使用该染料在细胞分析中检测硝基还原酶酶活性和硝基还原酶基因表达的方法。该染料的结构为：其中，Z1和Z2分别表示苯环或萘环系统；X和Y选择自氧、硫、—CH═CH—和组：R1和R2选择自C1-C4烷基、—(CH2)n—P、—( )2—O}p—R6和组W；其中，P选择自COOR7、SO3−和OH，W为单取代或二取代的硝基苯甲基，R6为甲基或乙基，R7选择自H、C1-C4烷基和 OC(O)R8，其中，R8选择为甲基或叔丁基，n为1至10的整数，p为1至3的整数；R3和R4选择自氢、NO2、卤素、SO3−、C1-C4烷氧基和—( )m、—COOR7，其中，R7如前所述，m为0或1至5的整数；R5为C1-C6烷基，可选地取代为COOR7、SO3−或OH，其中，R7如前所述；且R1、R2、R3和R4中至少有一个含有至少一个 基团。本发明还提供了一种筛选测试剂的方法，以确定其对硝基还原酶酶活性和硝基还原酶基因表达的影响。
• METHOD AND REAGENT FOR MEASURING NITROREDUCTASE ENZYME ACTIVITY
  申请人：WEST RICHARD MARTIN

  公开号：US20090325209A1

  公开（公告）日：2009-12-31

  Disclosed are nitro-substituted squaraine reporter dyes and methods using such dyes for detecting nitroreductase enzyme activity and nitroreductase gene expression in cellular assays. The dyes are of the structure: in which Z 1 and Z 2 independently represent a phenyl or a naphthyl ring system; X and Y are selected from oxygen, sulphur, —CH═CH— and the group: R 1 and R 2 are selected from C 1 -C 4 alkyl, —(CH 2 ) n —P, —(CH 2 ) 2 —O} p —R 6 and group W; where P is selected from COOR 7 , SO 3 − and OH, W is mono- or di-substituted nitrobenzyl, R 6 is methyl or ethyl, R 7 is selected from H, C 1 -C 4 alkyl and CH 2 OC(O)R 8 , where R 8 is methyl, or t-butyl, n is an integer from 1 to 10, and p is an integer from 1 to 3; R 3 and R 4 are selected from hydrogen, NO 2 , halogen, SO 3 − , C 1 -C 4 alkoxy and —(CH 2 ) m —COOR 7 ; where R 7 is hereinbefore defined and m is 0 or an integer from 1 to 5; R 5 is C 1 -C 6 alkyl optionally substituted with COOR 7 , SO 3 − , or OH; where R 7 is hereinbefore defined; and at least one of groups R 1 , R 2 , R 3 and R 4 comprises at least one NO 2 group. Also provided are methods for screening for a test agent whose effect upon nitroreductase enzyme activity and nitroreductase gene expression is to be determined.

  本发明涉及硝基取代的方酰菁报告染料以及使用这些染料在细胞分析中检测硝基还原酶酶活性和硝基还原酶基因表达的方法。该染料具有以下结构：其中Z1和Z2独立地表示苯环或萘环系统；X和Y选自氧、硫、-CH═CH-和以下基团：R1和R2选自C1-C4烷基、-(CH2)n-P、-( )2-O}p-R6和基团W；其中P选自COOR7、SO3-和OH，W是单取代或双取代的硝基苯甲基，R6是甲基或乙基，R7选自H、C1-C4烷基和 OC(O)R8，其中R8是甲基或叔丁基，n为1至10的整数，p为1至3的整数；R3和R4选自氢、NO2、卤素、SO3-、C1-C4烷氧基和-( )m-COOR7；其中R7如上定义，m为0或1至5的整数；R5是C1-C6烷基，可选地被COOR7、SO3-或OH取代；其中R7如上定义；且R1、R2、R3和R4中至少有一个包含至少一个 基团。此外，还提供了用于筛选测试剂的方法，该测试剂的作用是确定其对硝基还原酶酶活性和硝基还原酶基因表达的影响。
• US7579140B2
  申请人：——

  公开号：US7579140B2

  公开（公告）日：2009-08-25
• US8378120B2
  申请人：——

  公开号：US8378120B2

  公开（公告）日：2013-02-19