4-(ethoxy)phenyl chloroformate | 37782-55-1

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯酚醚
• 英文名称: 4-(ethoxy)phenyl chloroformate
• 英文别名: Chlorameisensaeure-<4-ethoxy-phenylester>；4-Ethoxyphenyl chloroformate；(4-ethoxyphenyl) carbonochloridate
• CAS: 37782-55-1
• 化学式: C₉H₉ClO₃
• 分子量: 200.622
• InChiKey: YXYYWRKYSZDHRP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  13
• 可旋转键数：
  4
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  35.5
• 氢给体数：
  0
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  4-(ethoxy)phenyl chloroformate 、 N-phenyl-4-methoxyphenylsulfonhydrazide 在 三乙胺 作用下， 以 四氢呋喃 为溶剂， 以52%的产率得到N-phenyl-N'-(4-ethoxyphenoxycarbonyl)-4-methoxyphenylsulfonhydrazide
  参考文献：
  名称：

  Hit-to-lead optimization of phenylsulfonyl hydrazides for a potent suppressor of PGE2 production: Synthesis, biological activity, and molecular docking study

  摘要：

  Preliminary hit-to-lead optimization of a novel series of phenylsulfonyl hydrazide derivatives, which were derived from the high throughput screening hit compound 1 (IC50 = 5700 nM against PGE(2) production), for a potent suppressor of PGE(2) production is described. Subsequent optimization led to the identification of the potent lead compound 8n with IC50 values of 4.5 and 6.9 nM, respectively, against LPS-induced PGE(2) production and NO production in RAW 264.7 macrophage cells. In addition, 8n was about 30- and > 150-fold more potent against mPGES-1 enzyme in a cell-free assay (IC50 = 70 nM) than MK-886 and hit compound 1, respectively. Molecular docking suggests that compound 8n could inhibit PGE2 production by blocking the PGH(2) binding site of human mPGES-1 enzyme. (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2015.11.024
• 作为产物：
  描述：

  三光气 、 4-乙氧基苯酚 在 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 12.0h， 以97%的产率得到4-(ethoxy)phenyl chloroformate
  参考文献：
  名称：

  Hit-to-lead optimization of phenylsulfonyl hydrazides for a potent suppressor of PGE2 production: Synthesis, biological activity, and molecular docking study

  摘要：

  Preliminary hit-to-lead optimization of a novel series of phenylsulfonyl hydrazide derivatives, which were derived from the high throughput screening hit compound 1 (IC50 = 5700 nM against PGE(2) production), for a potent suppressor of PGE(2) production is described. Subsequent optimization led to the identification of the potent lead compound 8n with IC50 values of 4.5 and 6.9 nM, respectively, against LPS-induced PGE(2) production and NO production in RAW 264.7 macrophage cells. In addition, 8n was about 30- and > 150-fold more potent against mPGES-1 enzyme in a cell-free assay (IC50 = 70 nM) than MK-886 and hit compound 1, respectively. Molecular docking suggests that compound 8n could inhibit PGE2 production by blocking the PGH(2) binding site of human mPGES-1 enzyme. (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2015.11.024

文献信息

• [EN] DIAMINOCYCLOHEXANE COMPOUNDS AND USES THEREOF<br/>[FR] COMPOSÉS DE DIAMINOCYCLOHEXANE ET LEURS UTILISATIONS
  申请人：BRISTOL MYERS SQUIBB CO

  公开号：WO2013012829A1

  公开（公告）日：2013-01-24

  The present invention provides compounds of Formula (I) or a stereoisomer, or a pharmaceutically acceptable salt thereof, wherein all of the variables are as defined herein. These compounds are agonists, partial agonists and modulators of the NPY Y4 receptor and may be used for the treatment and prophylaxis of various diseases and conditions.

  本发明提供了Formula (I)的化合物或其立体异构体，或其药学上可接受的盐，其中所有变量均如本文所定义。这些化合物是NPY Y4受体的激动剂、部分激动剂和调节剂，可用于治疗和预防各种疾病和症状。
• DIAMINOCYCLOHEXANE COMPOUNDS AND USES THEREOF
  申请人：Ewing William R.

  公开号：US20130184262A1

  公开（公告）日：2013-07-18

  The present invention provides compounds of Formula (I): or a stereoisomer, or a pharmaceutically acceptable salt thereof, wherein all of the variables are as defined herein. These compounds are agonists, partial agonists and modulators of the NPY Y4 receptor and may be used for the treatment and prophylaxis of various diseases and conditions.

  本发明提供式(I)的化合物：或其立体异构体，或其药学上可接受的盐，其中所有变量均定义如本文所述。这些化合物是 NPY Y4 受体的激动剂、部分激动剂和调节剂，可用于治疗和预防各种疾病和病况。
• Diaminocyclohexane compounds and uses thereof
  申请人：Ewing William R.

  公开号：US08710049B2

  公开（公告）日：2014-04-29

  The present invention provides compounds of Formula (I): or a stereoisomer, or a pharmaceutically acceptable salt thereof, wherein all of the variables are as defined herein. These compounds are agonists, partial agonists and modulators of the NPY Y4 receptor and may be used for the treatment and prophylaxis of various diseases and conditions.

  本发明提供公式(I)的化合物：或其立体异构体，或其药学上可接受的盐，其中所有变量均如本文所定义。这些化合物是NPY Y4受体的激动剂、部分激动剂和调节剂，可用于治疗和预防各种疾病和病症。
• O-Alkyl- and Aryl-N,N-ethyleneurethanes. I. Preparation and Reaction with Amines¹
  作者：YOSHIO IWAKURA、AIKO NABEYA

  DOI：10.1021/jo01077a013

  日期：1960.7
• US8710049B2
  申请人：——

  公开号：US8710049B2

  公开（公告）日：2014-04-29