N-(4-溴苯基)-4-甲氧基苯甲硫代酰胺 | 127351-04-6

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 中文名称: N-(4-溴苯基)-4-甲氧基苯甲硫代酰胺
• 英文名称: N-(4-Bromo-phenyl)-4-methoxy-thiobenzamide
• 英文别名: Benzenecarbothioamide, N-(4-bromophenyl)-4-methoxy-；N-(4-bromophenyl)-4-methoxybenzenecarbothioamide
• CAS: 127351-04-6
• 化学式: C₁₄H₁₂BrNOS
• 分子量: 322.225
• InChiKey: YGEURFOKRYVSCN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.7
• 重原子数：
  18
• 可旋转键数：
  3
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  53.4
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  N-(4-溴苯基)-4-甲氧基苯甲硫代酰胺 在 sodium hydroxide 、 potassium hexacyanoferrate(III) 作用下， 以 乙醇 、 水 为溶剂， 以93%的产率得到6-bromo-2-(4-methoxyphenyl)benzo[d]thiazole
  参考文献：
  名称：

  Therapeutic compounds

  摘要：

  描述了用作雌激素受体β选择性配体的化合物的公式(I)，其中：X为O或S；R1，R3和R6如规范中所述。描述了这些化合物在治疗阿尔茨海默病、焦虑症、抑郁症、骨质疏松症、心血管疾病、类风湿性关节炎和前列腺癌中的用途；以及制备它们的过程。

  公开号：

  US20040102435A1
• 作为产物：
  描述：

  N-(4-溴苯基)-4-甲氧基苯甲酰胺 在 劳森试剂 作用下， 以 氯苯 为溶剂， 反应 3.0h， 以62.3%的产率得到N-(4-溴苯基)-4-甲氧基苯甲硫代酰胺
  参考文献：
  名称：

  Synthesis, anticancer activity and docking of some substituted benzothiazoles as tyrosine kinase inhibitors

  摘要：

  Protein tyrosine kinases occupy a central position in the control of cellular proliferation and its inactivation might lead to the discovery of a new generation anticancer compounds. Substituted benzothiazoles have been found to mimic the ATP-competitive binding of genistein and quercetin to tyrosine kinase. A series of novel 2-phenyl-1,3-benzothiazoles were synthesized and characterised by IR, H-1 NMR and mass spectroscopy. All the compounds were tested for their anticancer activity against MCF-7 breast cancer cell line with the MTT assay. Most of the compounds showed moderate to good anti-breast cancer activity. Anticancer activity varied with substitution on the benzothiazole nucleus with halogens and at 4 position, substitution of the 2-phenyl moiety with methyl and methoxy groups was also explored. Among the compounds tested with MTT assay, mono fluoro substitution on benzothiazole nucleus and 4'-methyl variations at 2-phenyl position demonstrated highest percent growth inhibition of MCF-7 cells. Docking studies of the synthesised compounds was done on EGFR using GRIP batch docking method to study their observed activity. (C) 2010 Elsevier Inc. All rights reserved.

  DOI：

  10.1016/j.jmgm.2010.04.003

文献信息

• ER-B-SELECTIVE LIGANDS
  申请人：Bernstein Peter

  公开号：US20060106074A1

  公开（公告）日：2006-05-18

  The invention relates to novel compounds having the general formula: (1) wherein X is O or S which are useful as selective ER-β ligands in the treatment or prophylaxis of Alzheimer's disease, anxiety disorders, depressive disorders, osteoporosis, cardiovascular disease, rheumatoid arthritis or prostate cancer.

  本发明涉及具有以下一般式的新化合物：（1），其中X为O或S，这些化合物在治疗或预防阿尔茨海默病、焦虑症、抑郁症、骨质疏松症、心血管疾病、类风湿性关节炎或前列腺癌中作为选择性ER-β配体具有用途。
• Therapeutic benzothiazole compounds
  申请人：Barlaam Bernard

  公开号：US20060111408A1

  公开（公告）日：2006-05-25

  Compounds of the formula (I) for use as an estrogen receptor -β-selective ligand are described wherein: X is O or S; and R 1 , R 3 -R 6 are as described in the specification. The use of these compounds in treating Alzheimer's disease, anxiety disorders, depressive disorders, osteoporosis, cardiovascular disease, rheumatoid arthritis and prostate cancer is described; as are processes for making them.

  本文描述了化学式（I）的化合物，可用作雌激素受体-β选择性配体，其中X为O或S；R1、R3-R6如规范中所述。描述了在治疗阿尔茨海默病、焦虑症、抑郁症、骨质疏松症、心血管疾病、类风湿性关节炎和前列腺癌方面使用这些化合物的方法，以及制备它们的过程。
• ER-beta-selective ligands
  申请人：Barlaam Bernard

  公开号：US20070208066A1

  公开（公告）日：2007-09-06

  Compounds of the formula (I) for use as an estrogen receptor -β-selective ligand are described wherein: X is O or S; and R 1 , R 3 -R 6 are as described in the specification. The use of these compounds in treating Alzheimer's disease, anxiety disorders, depressive disorders, osteoporosis, cardiovascular disease, rheumatoid arthritis and prostate cancer is described; as are processes for making them.

  本文描述了化学式（I）的化合物，用作雌激素受体-β选择性配体，其中X为O或S；R1，R3-R6如规范所述。描述了在治疗阿尔茨海默病，焦虑症，抑郁症，骨质疏松症，心血管疾病，类风湿性关节炎和前列腺癌方面使用这些化合物的方法，以及制造它们的过程。
• Waisser, Karel; Houngbedji, Nestor; Machacek, Milos, Collection of Czechoslovak Chemical Communications, 1990, vol. 55, # 1, p. 307 - 316
  作者：Waisser, Karel、Houngbedji, Nestor、Machacek, Milos、Sekera, Miroslav、Urban, Josef、Odlerova, Zelmira

  DOI：——

  日期：——
• WAISSER, KAREL;HOUNGBEDJI, NESTOR;MACHACEK, MILOS;SEKERA, MIROSLAV;URBAN,+, COLLECT. CZECHOSL. CHEM. COMMUN., 55,(1990) N, C. 307-316
  作者：WAISSER, KAREL、HOUNGBEDJI, NESTOR、MACHACEK, MILOS、SEKERA, MIROSLAV、URBAN,+

  DOI：——

  日期：——