3-Methoxy-5,6,7,8-tetrahydro-10-thia-5,8-diaza-benzo[a]azulen-9-one | 400650-41-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻烯杂卓类
• 英文名称: 3-Methoxy-5,6,7,8-tetrahydro-10-thia-5,8-diaza-benzo[a]azulen-9-one
• 英文别名: 9-methoxy-1,2,3,4-tetrahydro-[1]benzothiolo[3,2-e][1,4]diazepin-5-one
• CAS: 400650-41-1
• 化学式: C₁₂H₁₂N₂O₂S
• 分子量: 248.305
• InChiKey: YLQOELRYUQBERL-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.3
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  78.6
• 氢给体数：
  2
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  3-Methoxy-5,6,7,8-tetrahydro-10-thia-5,8-diaza-benzo[a]azulen-9-one 在 base 作用下， 生成 3-Methoxy-5-methyl-5,6,7,8-tetrahydro-10-thia-5,8-diaza-benzo[a]azulen-9-one
  参考文献：
  名称：

  Novel Benzthiodiazepinones as antiherpetic agents: SAR improvement of therapeutic index by alterations of the seven-membered ring

  摘要：

  A series of novel benzthiodiazepinones was studied as antiherpetic agents. Significant improvements in potency and therapeutic index in a viral replication assay were realized over the starting molecule. The role of stereospecific substitution on the diazepine ring and optimal nitrogen substitution were investigated. (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00578-4
• 作为产物：
  描述：

  Methyl 3-(2-aminoethylamino)-5-methoxy-1-benzothiophene-2-carboxylate 在 sodium methylate 作用下， 以 甲醇 为溶剂， 生成 3-Methoxy-5,6,7,8-tetrahydro-10-thia-5,8-diaza-benzo[a]azulen-9-one
  参考文献：
  名称：

  Benzothiophene inhibitors of MK2. Part 1: Structure–activity relationships, assessments of selectivity and cellular potency

  摘要：

  Identification of potent benzothiophene inhibitors of mitogen activated protein kinase-activated protein kinase 2 (MK2), structure-activity relationship (SAR) studies, selectivity assessments against CDK2, cellular potency and mechanism of action are presented. Crystallographic data provide a rationale for the observed MK2 potency as well as selectivity over CDK2 for this class of inhibitors. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.02.015

文献信息

• Diazepinones as antiviral agents
  申请人：——

  公开号：US20040116410A1

  公开（公告）日：2004-06-17

  The invention is novel compounds of formula (I) which exhibit an improved therapeutic index and improved metabolic stability which are useful in the treatment and/or prevention of herpes viral infections. Novel intermediates useful in the synthesis of the final compounds are also part of the invention.
• [EN] DIAZEPINONES AS ANTIVIRAL AGENTS<br/>[FR] DIAZEPINONES UTILISEES COMME AGENTS ANTIVIRAUX
  申请人：WARNER LAMBERT CO

  公开号：WO2002014324A2

  公开（公告）日：2002-02-21

  The invention is novel compounds of formula (I) which exhibit an improved therapeutic index and improved metabolic stability which are useful in the treatment and/or prevention of herpes viral infections. Novel intermediates useful in the synthesis of the final compounds are also part of the invention.
• Benzothiophene inhibitors of MK2. Part 1: Structure–activity relationships, assessments of selectivity and cellular potency
  作者：David R. Anderson、Marvin J. Meyers、Ravi G. Kurumbail、Nicole Caspers、Gennadiy I. Poda、Scott A. Long、Betsy S. Pierce、Matthew W. Mahoney、Robert J. Mourey

  DOI：10.1016/j.bmcl.2009.02.015

  日期：2009.8

  Identification of potent benzothiophene inhibitors of mitogen activated protein kinase-activated protein kinase 2 (MK2), structure-activity relationship (SAR) studies, selectivity assessments against CDK2, cellular potency and mechanism of action are presented. Crystallographic data provide a rationale for the observed MK2 potency as well as selectivity over CDK2 for this class of inhibitors. (C) 2009 Elsevier Ltd. All rights reserved.
• Novel Benzthiodiazepinones as antiherpetic agents: SAR improvement of therapeutic index by alterations of the seven-membered ring
  作者：Harriet W Hamilton、Gisele Nishiguchi、Susan E Hagen、John D Domagala、Peter C Weber、Stephen Gracheck、Stefanie L Boulware、Eric C Nordby、Hidetsura Cho、Takeshi Nakamura、Satoru Ikeda、Wataru Watanabe

  DOI：10.1016/s0960-894x(02)00578-4

  日期：2002.10

  A series of novel benzthiodiazepinones was studied as antiherpetic agents. Significant improvements in potency and therapeutic index in a viral replication assay were realized over the starting molecule. The role of stereospecific substitution on the diazepine ring and optimal nitrogen substitution were investigated. (C) 2002 Elsevier Science Ltd. All rights reserved.