2-(4-Fluorophenyl)-3-(morpholin-4-ylmethyl)imidazo[2,1-b][1,3]benzothiazole

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2-(4-Fluorophenyl)-3-(morpholin-4-ylmethyl)imidazo[2,1-b][1,3]benzothiazole
• 英文别名: 4-[[2-(4-fluorophenyl)imidazo[2,1-b][1,3]benzothiazol-1-yl]methyl]morpholine
• 化学式: C₂₀H₁₈FN₃OS
• 分子量: 367.447
• InChiKey: DWRCATJWASPYIV-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  26
• 可旋转键数：
  3
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  58
• 氢给体数：
  0
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  吗啉 、 聚合甲醛 、 2-(4-fluorophenyl)-benzo[d]imidazo[2,1-b]thiazole 在 溶剂黄146 作用下， 以75%的产率得到2-(4-Fluorophenyl)-3-(morpholin-4-ylmethyl)imidazo[2,1-b][1,3]benzothiazole
  参考文献：
  名称：

  Design, synthesis, computational and biological evaluation of new anxiolytics

  摘要：

  New anxiolytics have been discovered by prediction of biological activity with computer programs PASS and DEREK for a heterogeneous set of 5494 highly chemically diverse heterocyclic compounds (thiazoles, pyrazoles, isatins, a-fused imidazoles and others). The majority of tested compounds exhibit the predicted anxiolytic effect. The most potent activity was found in 2-(4-nitrophenyl)-3-(4-phenylpiperazinomethyl)imidazo[1,2-a]pyridine 8, 1-[(4-bromophenyl)-2-oxoethyl]-3-(1,3-dioxolano)-2-indolinone 3, 5hydroxy-3-methoxycarbonyl-l-phenylpyrazole 5 and 2-(4-fluorophenyl)-3-(4-methylpiperazinomethyl)imidazo[1,2-cr]pyridine 7. The application of the computer-assisted approach significantly reduced the number of synthesized and tested compounds and increased the chance of finding new chemical entities (NCEs). circle dot 2004 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2004.09.016

文献信息

• Design, synthesis, computational and biological evaluation of new anxiolytics
  作者：Athina Geronikaki、Eugeni Babaev、John Dearden、Wim Dehaen、Dmitrii Filimonov、Irina Galaeva、Valentina Krajneva、Alexey Lagunin、Fliur Macaev、Guenadiy Molodavkin、Vladimir Poroikov、Serghei Pogrebnoi、Victor Saloutin、Alla Stepanchikova、Eugenia Stingaci、Natalia Tkach、Liudmila Vlad、Tatiana Voronina

  DOI：10.1016/j.bmc.2004.09.016

  日期：2004.12

  New anxiolytics have been discovered by prediction of biological activity with computer programs PASS and DEREK for a heterogeneous set of 5494 highly chemically diverse heterocyclic compounds (thiazoles, pyrazoles, isatins, a-fused imidazoles and others). The majority of tested compounds exhibit the predicted anxiolytic effect. The most potent activity was found in 2-(4-nitrophenyl)-3-(4-phenylpiperazinomethyl)imidazo[1,2-a]pyridine 8, 1-[(4-bromophenyl)-2-oxoethyl]-3-(1,3-dioxolano)-2-indolinone 3, 5hydroxy-3-methoxycarbonyl-l-phenylpyrazole 5 and 2-(4-fluorophenyl)-3-(4-methylpiperazinomethyl)imidazo[1,2-cr]pyridine 7. The application of the computer-assisted approach significantly reduced the number of synthesized and tested compounds and increased the chance of finding new chemical entities (NCEs). circle dot 2004 Elsevier Ltd. All rights reserved.