2-Oxo-7-phenylmethoxychromene-3-carbonitrile

• 分子结构分类: 有机化合物 - 苯丙烷和聚酮 - 香豆素及其衍生物
• 英文名称: 2-Oxo-7-phenylmethoxychromene-3-carbonitrile
• 化学式: C₁₇H₁₁NO₃
• 分子量: 277.27
• InChiKey: ZEKACIVJKORAGT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.3
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  59.3
• 氢给体数：
  0
• 氢受体数：
  4

文献信息

• Optical molecular sensors for cytochrome P450 activity
  申请人：——

  公开号：US20030027238A1

  公开（公告）日：2003-02-06

  The invention provides methods of using a compound as an optical probe or sensor of the activity of at least one cytochrome P450 enzyme, and methods of using the compound to screen candidate drugs, and kits for performing these methods. The optical probe of the invention is a compound having the generic structure Y-L-Q, wherein Y is selected from the group consisting of Q as herein defined, saturated C 1 -C 20 alkyl, unsaturated C 1 -C 20 alkenyl, unsaturated C 1 -C 20 alkynyl, substituted saturated C 1 -C 20 alkyl, substituted unsaturated C 1 -C 20 alkenyl, substituted unsaturated C 1 -C 20 alkynyl, C 1 -C 20 cycloalkyl, C 1 -C 20 cycloalkenyl, substituted saturated C 1 -C 20 cycloalkyl, substituted unsaturated C 1 -C 20 cycloalkenyl, aryl, substituted aryl, heteroaryl and substituted heteroaryl; L is selected from the group of (—OCR 2 H) p —, wherein for each p, all R 2 are separately selected from the group consisting of a hydrogen atom, saturated C 1 -C 20 alkyl, unsaturated C 1 -C 20 alkenyl, unsaturated C 1 -C 20 alkynyl, substituted saturated C 1 -C 20 alkyl, substituted unsaturated C 1 -C 20 alkenyl, substituted unsaturated C 1 -C 20 alkynyl, C 1 -C 20 cycloalkyl, C 1 -C 20 cycloalkenyl, substituted saturated C 1 -C 20 cycloalkyl, substituted unsaturated C 1 -C 20 cycloalkenyl, aryl, substituted aryl, heteroaryl, substituted heteroaryl, and p is a positive integer no greater than twelve; and Q is a chemical moiety that gives rise to optical properties in its hydroxy or hyrdoxylate, phenol or phenoxide form that are different from the optical properties that arise from its ether form. Most preferably, p is one, R 2 is hydrogen, and Q is the ether form of a phenoxide fluorophore.

  本发明提供了使用一种化合物作为至少一种细胞色素P450酶活性的光学探针或传感器的方法，以及使用该化合物筛选候选药物的方法和执行这些方法的试剂盒。本发明的光学探针是具有通用结构Y-L-Q的化合物，其中Y选自以下组的Q（如本文所定义），饱和的C1-C20烷基，不饱和的C1-C20烯基，不饱和的C1-C20炔基，取代的饱和的C1-C20烷基，取代的不饱和的C1-C20烯基，取代的不饱和的C1-C20炔基，C1-C20环烷基，C1-C20环烯基，取代的饱和的C1-C20环烷基，取代的不饱和的C1-C20环烯基，芳香族，取代的芳香族，杂环芳香族和取代的杂环芳香族；L选自（—OCR2H）p—的组中，其中对于每个p，所有R2分别选自氢原子，饱和的C1-C20烷基，不饱和的C1-C20烯基，不饱和的C1-C20炔基，取代的饱和的C1-C20烷基，取代的不饱和的C1-C20烯基，取代的不饱和的C1-C20炔基，C1-C20环烷基，C1-C20环烯基，取代的饱和的C1-C20环烷基，取代的不饱和的C1-C20环烯基，芳香族，取代的芳香族，杂环芳香族，取代的杂环芳香族，p是不大于12的正整数；Q是一种化学基团，在其羟基或羟基化物，酚或酚酸盐形式中产生的光学性质与其醚形式产生的光学性质不同。最好是，p为1，R2为氢，Q是酚酸盐荧光团的醚形式。
• OPTICAL MOLECULAR SENSORS FOR CYTOCHROME P450 ACTIVITY
  申请人：MAKINGS R. Lewis

  公开号：US20070072256A1

  公开（公告）日：2007-03-29

  The invention provides a compound, useful as an optical probe or sensor of the activity of at least one cytochrome P450 enzyme, and methods of using the compound to screen candidate drugs, and candidate drugs identified by these methods. The optical probe of the invention is a compound having the generic structure Y-L-Q, wherein Y is selected from the group consisting of Q as herein defined, saturated C 1 -C 20 alkyl, unsaturated C 1 -C 20 alkenyl, unsaturated C 1 -C 20 alkynyl, substituted saturated C 1 -C 20 alkyl, substituted unsaturated C 1 -C 20 alkenyl, substituted unsaturated C 1 -C 20 alkynyl, C 1 -C 20 cycloalkyl, C 1 -C 20 cycloalkenyl, substituted saturated C 1 -C 20 cycloalkyl, substituted unsaturated C 1 -C 20 cycloalkenyl, aryl, substituted aryl, heteroaryl and substituted heteroaryl; L is selected from the group of (—OCR 2 H) p —, wherein for each p, all R 2 are separately selected from the group consisting of a hydrogen atom, saturated C 1 -C 20 alkyl, unsaturated C 1 -C 20 alkenyl, unsaturated C 1 -C 20 alkynyl, substituted saturated C 1 -C 20 alkyl, substituted unsaturated C 1 -C 20 alkenyl, substituted unsaturated C 1 -C 20 alkynyl, C 1 -C 20 cycloalkyl, C 1 -C 20 cycloalkenyl, substituted saturated C 1 -C 20 cycloalkyl, substituted unsaturated C 1 -C 20 cycloalkenyl, aryl, substituted aryl, heteroaryl, substituted heteroaryl, and p is a positive integer no greater than twelve; and Q is a chemical moiety that gives rise to optical properties in its hydroxy or hydroxylate, phenol or phenoxide form that are different from the optical properties that arise from its ether form. Most preferably, p is one, R 2 is hydrogen, and Q is the ether form of a phenoxide fluorophore.

  本发明提供了一种化合物，可用作至少一种细胞色素P450酶活性的光学探针或传感器，并提供了使用该化合物筛选候选药物的方法以及使用这些方法鉴定出的候选药物。本发明的光学探针是一种具有通用结构Y-L-Q的化合物，其中Y选自以下组中的一种：Q如本文所定义的，饱和的C1-C20烷基，不饱和的C1-C20烯基，不饱和的C1-C20炔基，取代的饱和的C1-C20烷基，取代的不饱和的C1-C20烯基，取代的不饱和的C1-C20炔基，C1-C20环烷基，C1-C20环烯基，取代的饱和的C1-C20环烷基，取代的不饱和的C1-C20环烯基，芳基，取代的芳基，杂环芳基和取代的杂环芳基；L选自（—OCR2H）p—的组中，其中对于每个p，所有的R2分别选自以下组中的一种：氢原子，饱和的C1-C20烷基，不饱和的C1-C20烯基，不饱和的C1-C20炔基，取代的饱和的C1-C20烷基，取代的不饱和的C1-C20烯基，取代的不饱和的C1-C20炔基，C1-C20环烷基，C1-C20环烯基，取代的饱和的C1-C20环烷基，取代的不饱和的C1-C20环烯基，芳基，取代的芳基，杂环芳基，取代的杂环芳基，p为不大于12的正整数；Q是一种化学基团，在其羟基或羟基化物、酚或酚盐形式下产生的光学性质与其醚形式产生的光学性质不同。最好p为1，R2为氢，Q为酚盐荧光团的醚形式。
• Optical Molecular Sensors for Cytochrome P450 Activity
  申请人：Makings Lewis R.

  公开号：US20100105095A1

  公开（公告）日：2010-04-29

  The invention provides a compound, useful as an optical probe or sensor of the activity of at least one cytochrome P450 enzyme, and methods of using the compound to screen candidate drugs, and candidate drugs identified by these methods. The optical probe of the invention is a compound having the generic structure Y-L-Q, wherein Y is selected from the group consisting of Q as herein defined, saturated C 1 -C 20 alkyl, unsaturated C 1 -C 20 alkenyl, unsaturated C 1 -C 20 alkynyl, substituted saturated C 1 -C 20 alkyl, substituted unsaturated C 1 -C 20 alkenyl, substituted unsaturated C 1 -C 20 alkynyl, C 1 -C 20 cycloalkyl, C 1 -C 20 cycloalkenyl, substituted saturated C 1 -C 20 cycloalkyl, substituted unsaturated C 1 -C 20 cycloalkenyl, aryl, substituted aryl, heteroaryl and substituted heteroaryl; L is selected from the group of (—OCR 2 H) p —, wherein for each p, all R 2 are separately selected from the group consisting of a hydrogen atom, saturated C 1 -C 20 alkyl, unsaturated C 1 -C 20 alkenyl, unsaturated C 1 -C 20 alkynyl, substituted saturated C 1 -C 20 alkyl, substituted unsaturated C 1 -C 20 alkenyl, substituted unsaturated C 1 -C 20 alkynyl, C 1 -C 20 cycloalkyl, C 1 -C 20 cycloalkenyl, substituted saturated C 1 -C 20 cycloalkyl, substituted unsaturated C 1 -C 20 cycloalkenyl, aryl, substituted aryl, heteroaryl, substituted heteroaryl, and p is a positive integer no greater than twelve; and Q is a chemical moiety that gives rise to optical properties in its hydroxy or hydroxylate, phenol or phenoxide form that are different from the optical properties that arise from its ether form. Most preferably, p is one, R 2 is hydrogen, and Q is the ether form of a phenoxide fluorophore.

  本发明提供了一种化合物，可用作至少一种细胞色素P450酶的光学探针或传感器，并提供了使用该化合物筛选候选药物的方法，以及通过这些方法鉴定的候选药物。本发明的光学探针是具有通用结构Y-L-Q的化合物，其中Y选自以下组：Q如本文所定义的，饱和的C1-C20烷基，不饱和的C1-C20烯基，不饱和的C1-C20炔基，取代的饱和的C1-C20烷基，取代的不饱和的C1-C20烯基，取代的不饱和的C1-C20炔基，C1-C20环烷基，C1-C20环烯基，取代的饱和的C1-C20环烷基，取代的不饱和的C1-C20环烯基，芳基，取代的芳基，杂环芳基和取代的杂环芳基；L选自以下组：（—OCR2H）p—，其中对于每个p，所有R2分别选自以下组：氢原子，饱和的C1-C20烷基，不饱和的C1-C20烯基，不饱和的C1-C20炔基，取代的饱和的C1-C20烷基，取代的不饱和的C1-C20烯基，取代的不饱和的C1-C20炔基，C1-C20环烷基，C1-C20环烯基，取代的饱和的C1-C20环烷基，取代的不饱和的C1-C20环烯基，芳基，取代的芳基，杂环芳基，取代的杂环芳基，p是不大于12的正整数；Q是一种化学基团，在其羟基或羟基酸盐，酚或酚盐形式下产生与其醚形式产生不同的光学性质。最好是，p为1，R2为氢，Q是酚盐荧光团的醚形式。
• US6143492A
  申请人：——

  公开号：US6143492A

  公开（公告）日：2000-11-07
• US6207404B1
  申请人：——

  公开号：US6207404B1

  公开（公告）日：2001-03-27