3,4,5,6,7,8-Hexahydro-4-oxobenzothieno<2,3-d>pyrimidin-2-carbonsaeure | 68746-34-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 噻吩并嘧啶酮衍生物
• 英文名称: 3,4,5,6,7,8-Hexahydro-4-oxobenzothieno<2,3-d>pyrimidin-2-carbonsaeure
• 英文别名: 4-oxo-3,4,5,6,7,8-hexahydro-benzo[4,5]thieno[2,3-d]pyrimidine-2-carboxylic acid；4-Oxo-1,4,5,6,7,8-hexahydrobenzo[4,5]thieno[2,3-d]pyrimidine-2-carboxylic acid；4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylic acid
• CAS: 68746-34-9
• 化学式: C₁₁H₁₀N₂O₃S
• 分子量: 250.278
• InChiKey: OCURLZUMASZDPD-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.9
• 重原子数：
  17
• 可旋转键数：
  1
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  107
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  3,4,5,6,7,8-Hexahydro-4-oxobenzothieno<2,3-d>pyrimidin-2-carbonsaeure 生成 methyl 4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidine-2-carboxylate
  参考文献：
  名称：

  BOEHM, R.;ELSNER, B.;DREWITZ, B.

  摘要：

  DOI：
• 作为产物：
  描述：

  2-氨基-4,5,6,7-四氢苯并[b]噻吩-3-甲酰胺 在 sodium hydroxide 作用下， 反应 6.0h， 生成 3,4,5,6,7,8-Hexahydro-4-oxobenzothieno<2,3-d>pyrimidin-2-carbonsaeure
  参考文献：
  名称：

  Bohm; Pech, Pharmazie, 1983, vol. 38, # 2, p. 136 - 137

  摘要：

  DOI：

文献信息

• Synthesis of 3,4-dihydro-4-oxothieno[2,3-d]pyrimidine-2-carboxylates, a new series of orally active antiallergy agents
  作者：D. L. Temple、J. P. Yevich、R. R. Covington、C. A. Hanning、R. J. Seidehamel、H. K. Mackey、M. J. Bartek

  DOI：10.1021/jm00191a009

  日期：1979.5

  4-dihydro-4-oxothieno[2,3-d]pyrimidine-2-carboxylic acid derivatives has been prepared and tested for antiallergenic activity. Members of the series, including both carboxylic acid salts and esters, have been found to exhibit oral activity in the rat passive cutaneous anaphylaxis (PCA) test. Activity is optimized by H or CH3 substitution at the 5 position and lower alkyl groups at the 6 position. Ethyl 6-ethyl-3

  已经制备了一系列新颖的3，4-二氢-4-氧杂噻吩并[2，3-d]嘧啶-2-羧酸衍生物，并测试了其抗过敏活性。已发现该系列的成员，包括羧酸盐和酯，在大鼠被动性皮肤过敏反应（PCA）测试中表现出口服活性。通过在5位取代H或CH3，在6位取代低级烷基，可以优化活性。乙基6-乙基-3,4-二氢-4-氧杂噻吩并[[2,3-d]嘧啶-2-羧酸酯和3,4-二氢-5-甲基-6-（2-甲基丙基）-4-氧噻吩并[ 2,3-d]嘧啶-2-羧酸二钾盐分别是最有效的酯和盐。
• Novel therapeutic targets for the treatment of mycobacterial infections and compounds useful therefor
  申请人：——

  公开号：US20040171603A1

  公开（公告）日：2004-09-02

  Described herein is the discovery that certain mycobacterial serine/threonine protein kinases, particularly protein kinase G (PknG), are effective therapeutic targets for the treatment of mycobacterial infections. Furthermore, the present application refers to the use of mycobacterial serine/threonine protein kinases for developing methods for detection and determination of these kinases for recognizing and monitoring diseases and for controlling therapy of diseases. Additionally disclosed are novel 4,5,6,7-tetrahydrobenzo[b]thiophene compounds, benzo(g)quinoxaline compounds, and pharmaceutically acceptable salts thereof, and methods of using such compounds and salts thereof for the prophylaxis and/or treatment of virally and/or bacterially induced infections, particularly mycobacteria-induced infections, including opportunistic infections, as well as pharmaceutical compositions containing at least one 4,5,6,7-tetrahydrobenzo[b]thiophene compound and/or benzo(g)quinoxaline compound and/or pharmaceutically acceptable salts thereof in a pharmaceutically acceptable carrier.

  本文描述的是发现某些分枝杆菌丝氨酸/苏氨酸蛋白激酶，特别是蛋白激酶 G (PknG)，是治疗分枝杆菌感染的有效治疗靶点。此外，本申请还涉及利用分枝杆菌丝氨酸/苏氨酸蛋白激酶开发检测和测定这些激酶的方法，用于识别和监测疾病以及控制疾病的治疗。此外，还公开了新型 4,5,6,7-四氢苯并[b]噻吩化合物、苯并（g）喹喔啉化合物及其药学上可接受的盐，以及使用此类化合物及其盐预防和/或治疗病毒和/或细菌引起的感染，特别是分枝杆菌引起的感染（包括机会性感染）的方法，以及含有至少一种 4,5,6,7-四氢苯并&lsqb；b]噻吩化合物和/或苯并(g)喹喔啉化合物和/或其药学上可接受的盐，并将其置于药学上可接受的载体中。
• BOEHM, R.;ELSNER, B.;DREWITZ, B.
  作者：BOEHM, R.、ELSNER, B.、DREWITZ, B.

  DOI：——

  日期：——
• Heterotricyclic metalloprotease inhibitors
  申请人：Gege Christian

  公开号：US20080207607A1

  公开（公告）日：2008-08-28

  The present invention relates generally to azatriocyclic containing pharmaceutical agents, and in particular, to azatricyclic metalloprotease inhibiting compounds. More particularly, the present invention provides a new class of azatricyclic MMP-3, MMP-8 and/or MMP-13 inhibiting compounds, that exhibit an increased potency and selectivity in relation to currently known MMP-13, MMP-8 and MMP-3 inhibitors.
• Heterotricyclic Metalloprotease Inhibitors
  申请人：Gege Christian

  公开号：US20100087420A1

  公开（公告）日：2010-04-08

  The present invention relates generally to azatriocyclic containing pharmaceutical agents, and in particular, to azatricyclic metalloprotease inhibiting compounds. More particularly, the present invention provides a new class of azatricyclic MMP-3, MMP-8 and/or MMP-13 inhibiting compounds, that exhibit an increased potency and selectivity in relation to currently known MMP-13, MMP-8 and MMP-3 inhibitors.