N-(Cyclopropylsulfamoyl)Cyclopropanamine | 923271-25-4

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 有机硫酸及其衍生物
• 英文名称: N-(Cyclopropylsulfamoyl)Cyclopropanamine
• CAS: 923271-25-4
• 化学式: C₆H₁₂N₂O₂S
• 分子量: 176.239
• InChiKey: ZOQDOPYXZSNICA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  11
• 可旋转键数：
  4
• 环数：
  2.0
• sp3杂化的碳原子比例：
  1.0
• 拓扑面积：
  66.6
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  环丙胺 在 磺酰氯 作用下， 以 二氯甲烷 为溶剂， 反应 30.0h， 以48%的产率得到N-(Cyclopropylsulfamoyl)Cyclopropanamine
  参考文献：
  名称：

  3D-QSAR design of novel antiepileptic sulfamides

  摘要：

  A three-dimensional quantitative structure-activity relationship method, the comparative molecular field analysis (CoMFA), was applied to design new anticonvulsant symmetric sulfamides. The training set (27 structures) was comprised by traditional and new-generation anticonvulsant (AC) ligands that exhibit a potent activity in MES test. Physicochemical determinants of binding, such as steric and electrostatic properties, were mapped onto the molecular structures of the set, in order to interpret graphically the CoMFA results in terms of field contribution maps. The 3D-QSAR models demonstrate a good ability to predict the activity of the designed compounds (r(2) = 0.967, q(2) = 0.756). (c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2006.06.010

文献信息

• 3D-QSAR design of novel antiepileptic sulfamides
  作者：Luciana Gavernet、M. Josefina Dominguez Cabrera、Luis E. Bruno-Blanch、Guillermina L. Estiú

  DOI：10.1016/j.bmc.2006.06.010

  日期：2007.2.1

  A three-dimensional quantitative structure-activity relationship method, the comparative molecular field analysis (CoMFA), was applied to design new anticonvulsant symmetric sulfamides. The training set (27 structures) was comprised by traditional and new-generation anticonvulsant (AC) ligands that exhibit a potent activity in MES test. Physicochemical determinants of binding, such as steric and electrostatic properties, were mapped onto the molecular structures of the set, in order to interpret graphically the CoMFA results in terms of field contribution maps. The 3D-QSAR models demonstrate a good ability to predict the activity of the designed compounds (r(2) = 0.967, q(2) = 0.756). (c) 2006 Elsevier Ltd. All rights reserved.
• Inhibition pattern of sulfamide-related compounds in binding to carbonic anhydrase isoforms I, II, VII, XII and XIV
  作者：Luciana Gavernet、José L. Gonzalez Funes、Pablo H. Palestro、Luis E. Bruno Blanch、Guillermina L. Estiu、Alfonso Maresca、Ivana Barrios、Claudiu T. Supuran

  DOI：10.1016/j.bmc.2012.10.048

  日期：2013.3

  A set of sulfamides and sulfamates were synthesized and tested against several isoforms of carbonic anhydrase: CA I, CA II, CA VII, CA XII and CA XIV. The biological assays showed a broad range of inhibitory activity, and interesting results were found for several compounds in terms of activity (K-i < 1 mu m) and selectivity: some aromatic sulfamides are active against CA I, CA II and/or CA VII; while they are less active in CA XII and CA XIV. On the other hand, bulky sulfamides are selective to CA VII. To understand the origin of the different inhibitory activity against each isozyme we used molecular modeling techniques such as docking and molecular dynamic simulations. (C) 2012 Elsevier Ltd. All rights reserved.