methyl 2-(((2-amino-5-methylphenyl)thio)methyl)benzoate | 875895-83-3

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: methyl 2-(((2-amino-5-methylphenyl)thio)methyl)benzoate
• 英文别名: Methyl 2-(((2-amino-5-methylphenyl)thio)methyl)benzoate；methyl 2-[(2-amino-5-methylphenyl)sulfanylmethyl]benzoate
• CAS: 875895-83-3
• 化学式: C₁₆H₁₇NO₂S
• 分子量: 287.382
• InChiKey: LODQDARRBJAMPD-UHFFFAOYSA-N

物化性质

• 沸点：
  441.5±45.0 °C(Predicted)
• 密度：
  1.22±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  20
• 可旋转键数：
  5
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  77.6
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  methyl 2-(((2-amino-5-methylphenyl)thio)methyl)benzoate 在 咪唑 、 锂硼氢 、 triphenylphosphine dibromide 1:1 addition complex 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 生成 3-methyl-11,12-dihydro-6H-benzo[c][1,6]benzothiazocine
  参考文献：
  名称：

  Identification of a novel series of tetrahydrodibenzazocines as inhibitors of 17β-hydroxysteroid dehydrogenase type 3

  摘要：

  A novel series of 17 beta-hydroxysteroid dehydrogenase type 3 (17 beta-HSD3) inhibitors has been identified. These inhibitors, based on a dibenzazocine core, exhibited picomolar to low nanomolar inhibition of 17 beta-HSD3 in cell-free enzymatic as well as in cell-based transcriptional reporter assays. (C) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.12.039
• 作为产物：
  描述：

  邻甲基苯甲酸甲酯 在 N-溴代丁二酰亚胺(NBS) 、 (C₆H₅CO)O₂ 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 生成 methyl 2-(((2-amino-5-methylphenyl)thio)methyl)benzoate
  参考文献：
  名称：

  Identification of a novel series of tetrahydrodibenzazocines as inhibitors of 17β-hydroxysteroid dehydrogenase type 3

  摘要：

  A novel series of 17 beta-hydroxysteroid dehydrogenase type 3 (17 beta-HSD3) inhibitors has been identified. These inhibitors, based on a dibenzazocine core, exhibited picomolar to low nanomolar inhibition of 17 beta-HSD3 in cell-free enzymatic as well as in cell-based transcriptional reporter assays. (C) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.12.039

文献信息

• BENZOTHIOPHENE SULFONAMIDES DERIVATIVES AS CHEMOKINE RECEPTOR MODULATORS
  申请人：Allergan, Inc.

  公开号：US20150152080A1

  公开（公告）日：2015-06-04

  The present invention relates to benzothiophene sulfonamide derivatives, processes for preparing them, pharmaceutical compositions containing them and their use as pharmaceuticals as modulators of chemokine receptors.

  本发明涉及苯并噻吩磺胺衍生物，其制备方法，含有它们的药物组合物以及它们作为药物的用途，作为趋化因子受体调节剂。
• [EN] BENZOTHIOPHENE SULFONAMIDES DERIVATIVES AS CHEMOKINE RECEPTOR MODULATORS<br/>[FR] DÉRIVÉS DE BENZOTHIOPHÈNE-SULFONAMIDES UTILISÉS COMME MODULATEURS DES RÉCEPTEURS DES CHIMIOKINES
  申请人：ALLERGAN INC

  公开号：WO2015084869A1

  公开（公告）日：2015-06-11

  The present invention relates to benzothiophene sulfonamide derivatives, processes for preparing them, pharmaceutical compositions containing them and their use as pharmaceuticals as modulators of chemokine receptors.
• Identification of a novel series of tetrahydrodibenzazocines as inhibitors of 17β-hydroxysteroid dehydrogenase type 3
  作者：Brian E. Fink、Ashvinikumar V. Gavai、John S. Tokarski、Bindu Goyal、Raj Misra、Hai-Yun Xiao、S. David Kimball、Wen-Ching Han、Derek Norris、Thomas E. Spires、Dan You、Marco M. Gottardis、Matthew V. Lorenzi、Gregory D. Vite

  DOI：10.1016/j.bmcl.2005.12.039

  日期：2006.3

  A novel series of 17 beta-hydroxysteroid dehydrogenase type 3 (17 beta-HSD3) inhibitors has been identified. These inhibitors, based on a dibenzazocine core, exhibited picomolar to low nanomolar inhibition of 17 beta-HSD3 in cell-free enzymatic as well as in cell-based transcriptional reporter assays. (C) 2005 Elsevier Ltd. All rights reserved.