(1E)-2-(thiophen-2-ylmethyl)-cyclohexanone O-[(3-chlorophenyl)carbamoyl]oxime

• 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: (1E)-2-(thiophen-2-ylmethyl)-cyclohexanone O-[(3-chlorophenyl)carbamoyl]oxime
• 英文别名: [(E)-[2-(thiophen-2-ylmethyl)cyclohexylidene]amino] N-(3-chlorophenyl)carbamate
• 化学式: C₁₈H₁₉ClN₂O₂S
• 分子量: 362.88
• InChiKey: AGVVTAXHVDCUGG-HEHNFIMWSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5
• 重原子数：
  24
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  78.9
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  (NE)-N-[2-(thiophen-2-ylmethyl)cyclohexylidene]hydroxylamine 、 间氯苯异氰酸酯 以 二氯甲烷 为溶剂， 生成 (1E)-2-(thiophen-2-ylmethyl)-cyclohexanone O-[(3-chlorophenyl)carbamoyl]oxime
  参考文献：
  名称：

  Carbamoyloximes as novel non-competitive mGlu5 receptor antagonists

  摘要：

  Hit-to-lead optimization of a HTS hit led to new carbamoyloxime derivatives. After identification of an advanced hit (8d) the CYP enzyme inhibitory activity of this class of compounds was successfully eliminated. Systematic exploration of different parts of the advanced hit led us to some promising lead compounds with mGluR5 affinities comparable to that of MPEP. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.06.075

文献信息

• Carbamoyloximes as novel non-competitive mGlu5 receptor antagonists
  作者：János Galambos、Gábor Wágner、Katalin Nógrádi、Attila Bielik、László Molnár、Amrita Bobok、Attila Horváth、Béla Kiss、Sándor Kolok、József Nagy、Dalma Kurkó、Mónika L. Bakk、Mónika Vastag、Katalin Sághy、István Gyertyán、Krisztina Gál、István Greiner、Zsolt Szombathelyi、György M. Keserű、György Domány

  DOI：10.1016/j.bmcl.2010.06.075

  日期：2010.8

  Hit-to-lead optimization of a HTS hit led to new carbamoyloxime derivatives. After identification of an advanced hit (8d) the CYP enzyme inhibitory activity of this class of compounds was successfully eliminated. Systematic exploration of different parts of the advanced hit led us to some promising lead compounds with mGluR5 affinities comparable to that of MPEP. (C) 2010 Elsevier Ltd. All rights reserved.