8-(3-bromopropoxy)psoralen | 69150-32-9

• 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: 8-(3-bromopropoxy)psoralen
• 英文别名: 8-((3-bromopropyl-1)oxy)psoralen；9-(3-bromopropoxy)psoralen；9-(3-bromo-propoxy)-furo[3,2-g]chromen-7-one；8-(3-Bromopropyloxy) psoralen；9-(3-Bromopropoxy)furo[3,2-g]chromen-7-one
• CAS: 69150-32-9
• 化学式: C₁₄H₁₁BrO₄
• 分子量: 323.143
• InChiKey: CMRMCPKQRGYOLR-UHFFFAOYSA-N

物化性质

• 沸点：
  495.0±45.0 °C(Predicted)
• 密度：
  1.582±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  19
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  48.7
• 氢给体数：
  0
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  8-(3-bromopropoxy)psoralen 在 potassium phtalimide 、 甲基肼 作用下， 以 N,N-二甲基乙酰胺 、 氯仿 为溶剂， 生成 7H-呋喃并[3,2-g][1]苯并吡喃-7-酮,9-(3-氨基丙氧基)-
  参考文献：
  名称：

  A QSAR Model for in Silico Screening of MAO-A Inhibitors. Prediction, Synthesis, and Biological Assay of Novel Coumarins

  摘要：

  This work explores the potential of the MARCH-INSIDE methodology to seek a QSAR for MAO-A inhibitors from a heterogeneous series of compounds. A Markov model was used to quickly calculate the molecular electron delocalization, polarizability, refractivity, and n-octanol/water partition coefficients for a series of 1406 active/nonactive compounds. LDA was subsequently used to fit a classification function. The model showed 92.8% and 91.8% global accuracy and predictability in training and validation studies. This QSAR model was validated through a virtual screening of a series of cournarin derivatives. The 15 selected compounds were prepared and evaluated as in vitro MAO-A inhibitors. The theoretical prediction was' compared with the experimental results and the model correctly predicted 13 compounds with only two mistakes on compounds with activities very close to the cutoff point established for the model. Consequently, this method represents a useful tool for the "in silico" screening of MAO-A inhibitors.

  DOI：

  10.1021/jm0509849
• 作为产物：
  描述：

  8-甲氧基补骨脂素 在 三氯化铝 、 potassium carbonate 作用下， 以 二氯甲烷 、 丙酮 为溶剂， 反应 44.0h， 生成 8-(3-bromopropoxy)psoralen
  参考文献：
  名称：

  关于结合视黄酰胺和补骨脂素的季铵衍生物的嵌合体的光生物学特性。对培养的人类角质形成细胞的研究¶†

  摘要：

  摘要 类维生素 A 与 8-甲氧基补骨脂素 (8-MOP) 和紫外线 A (UV-A) 光联合治疗某些皮肤增生性疾病的有效性促使合成由补骨脂素构建的新“嵌合型”分子。衍生物和视黄酰胺及相关分子。嵌合体是由 8-(3-溴丙氧基)-补骨脂素与酰胺结合产生的，酰胺是通过 4-氨基-吡啶与 13E-和 13Z-视黄酸或具有只有三个双链的烯烃链的“类视黄醇”衍生物反应制备的。债券。还进行了由8-(3-溴丙氧基)-补骨脂素和肉桂酸酰胺或其4-甲氧基衍生物构建的嵌合体的合成。与 8-MOP 相比，所有嵌合体在 340-390 nm UV-A 区域都表现出强摩尔吸收率，范围为 20 000-40 000 M-1 cm-1。“类视黄醇”和类视黄醇补骨脂素嵌合体的特征是对增殖的 NCTC 2544 角质形成细胞具有显着的暗毒性（致死剂量对应于 1-5 μM 的 50% 细胞存活率 [LD50]）与肉桂酸衍生物-补骨脂素嵌合体（LD50

  DOI：

  10.1562/0031-8655(2003)078<0623:otppoc>2.0.co;2

文献信息

• Treating blood or blood product with a compound having a mustard and a
  申请人：Cerus Corporation

  公开号：US06143490A1

  公开（公告）日：2000-11-07

  Methods and compositions for treating pathogens in material are described, including methods of decontaminating human fluids prior to processing in the clinical laboratory and methods for decontaminating blood products prior to in vivo use. The techniques handle large volumes of human serum without impairing the testing results. Novel compounds for photodecontaminating biological material are also contemplated which are compatible with clinical testing, in that they do not interfere with serum analytes.

  描述了用于处理材料中病原体的方法和组合物，包括在临床实验室处理之前对人体液体进行脱污的方法，以及在体内使用之前对血液制品进行脱污的方法。这些技术可以处理大量人类血清，而不会影响测试结果。还考虑了用于光脱污生物材料的新化合物，这些化合物与临床测试兼容，不会干扰血清分析物。
• METHODS AND SYSTEMS FOR TREATING CELL PROLIFERATION DISORDERS WITH PSORALEN DERIVATIVES
  申请人：Toone Eric

  公开号：US20100266621A1

  公开（公告）日：2010-10-21

  Psoralen compounds of Formula (I): wherein (N + Aryl) is a member selected from the group consisting of nitrogen containing aromatic heterocycles of formulae (i)-(iii): wherein Z is a group of formula: wherein R is C 1 -C 30 hydrocarbyl, which may be linear, branched or cyclic and contains from 1 to 15 carbon-carbon double bonds, which may be conjugated or unconjugated with one another or may include an aryl ring, and may contain one or more substituents; R 1 is hydrogen, aryl, heteroaryl, alkyl, cycloalkyl, heterocyclyl, alkenyl, alkynyl, alkene-aryl, alkene-heteroaryl, alkene-heterocyclyl, alkene-cycloalkyl, fused cycloalkylaryl, fused cycloalkylheteroaryl, fused heterocyclylaryl, fused heterocyclyheteroaryl, alkylene-fused cycloalkylaryl, alkylene-fused cycloalkylheteroaryl, alkylene-fused heterocyclylaryl, alkylene-fused heterocyclyheteroaryl; n is an integer from 1 to 8 and X is a pharmaceutically acceptable counter ion; and their use in methods for the treatment of a cell proliferation disorder in a subject, pharmaceutical compositions containing the psoralen derivatives, a kit for performing the method, and a method for causing an autovaccine effect in a subject using the method.

  公式（I）的植酸化合物：其中（N+Aryl）是从以下化学式（i）-（iii）组成的含氮芳香杂环中选择的成员：其中Z是以下化学式的一组：其中R是C1-C30烃基，可以是直链、支链或环状，并且含有1至15个碳-碳双键，这些双键可以共轭或非共轭地彼此连接，也可以包括芳香环，并且可能含有一个或多个取代基；R1是氢、芳基、杂环芳基、烷基、环烷基、杂环烷基、烯基、炔基、烯基芳基、烯基杂环芳基、烯基杂环烷基、烯基环烷基、融合环烷基芳基、融合环烷基杂环芳基、融合杂环烷基芳基、融合杂环烷基杂环芳基、烷基-融合环烷基芳基、烷基-融合环烷基杂环芳基、烷基-融合杂环烷基芳基、烷基-融合杂环烷基杂环芳基；n是1至8的整数，X是药用可接受的对离子；以及它们在治疗受体内细胞增殖紊乱的方法中的使用，含有植酸衍生物的药物组合物，用于执行该方法的工具包，以及利用该方法在受体中引起自身疫苗效应的方法。
• Treating blood or blood products with compounds which have a mustard, aziridinium or aziridine group and a nucleic acid binding group
  申请人：Cerus Corporation

  公开号：US20020182581A1

  公开（公告）日：2002-12-05

  Methods and compositions for treating pathogens in material are described, including methods of decontaminating human fluids prior to processing in the clinical laboratory and methods for decontaminating blood products prior to in vivo use. The techniques handle large volumes of human serum without impairing the testing results. Novel compounds for photodecontaminating biological material are also contemplated which are compatible with clinical testing, in that they do not interfere with serum analytes.

  本文介绍了处理材料中病原体的方法和组合物，包括在临床实验室处理前净化人体液的方法和在体内使用前净化血液制品的方法。这些技术可处理大量人体血清而不影响检测结果。此外，还考虑了用于生物材料光净化的新型化合物，这些化合物与临床测试兼容，不会干扰血清分析物。
• Alkoxyfurocoumarin derivatives as potential mesolimbic selective antipsychotics
  作者：J Bondo Hansen、A Fink-Jensen、L Hansen、EB Nielsen、MA Scheideler

  DOI：10.1016/s0223-5234(97)87536-8

  日期：1997.1
• US6171777
  申请人：——

  公开号：——

  公开（公告）日：——