噻吩并[2,3-D]嘧啶-6-羧酸 | 1337882-43-5

• 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
• 中文名称: 噻吩并[2,3-D]嘧啶-6-羧酸
• 英文名称: Thieno[2,3-d]pyrimidine-6-carboxylic acid
• CAS: 1337882-43-5
• 化学式: C₇H₄N₂O₂S
• 分子量: 180.19
• InChiKey: HACJQZHGTLOKSH-UHFFFAOYSA-N

物化性质

• 沸点：
  413.0±25.0 °C(Predicted)
• 密度：
  1.608±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  12
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  91.3
• 氢给体数：
  1
• 氢受体数：
  5

文献信息

• Method of determining potential allosterically-binding matrix metalloproteinase inhibitors
  申请人：Andrianjara Charles

  公开号：US20050004126A1

  公开（公告）日：2005-01-06

  Compounds are provided that bind allosterically to the catalytic domain of MMP-13 and comprise a hydrophobic group, first and second hydrogen bond acceptors and at least one, and preferably both, of a third hydrogen bond acceptor and a second hydrophobic group. Cartesian coordinates for centroids of the above features are defined in the specification. When the ligand binds to MMP-13, the first, second and third (when present) hydrogen bond acceptors bond respectively with Thr245, Thr 247 and Met 253, the first hydrophobic group locates within the S1′ channel of MMP-13 and the second hydrophobic group (when present) is relatively open to solvent. The compounds specifically inhibit the matrix metalloproteinase-13 enzyme and thus are useful for treating diseases resulting from tissue breakdown, such as heart disease, multiple sclerosis, arthritis, atherosclerosis, and osteoporosis.

  提供了一种与MMP-13催化域发生变构作用的化合物，其中包括一个疏水基团、第一和第二氢键受体以及至少一个第三氢键受体和第二个疏水基团，最好是两者都有。上述特征的笛卡尔坐标在说明书中有定义。当配体与MMP-13结合时，第一、第二和第三（存在时）氢键受体分别与Thr245、Thr 247和Met 253结合，第一疏水基团位于MMP-13的S1'通道内，第二疏水基团（存在时）相对于溶剂较为开放。这些化合物特异性地抑制了基质金属蛋白酶-13酶，因此可用于治疗由组织分解引起的疾病，如心脏病、多发性硬化症、关节炎、动脉粥样硬化和骨质疏松症。
• SUBSTITUTED THIENOPYRIMIDINE KINASE INHIBITORS
  申请人：Battista Kathleen A.

  公开号：US20080108611A1

  公开（公告）日：2008-05-08

  The present invention is directed to thienopyrimidine compounds of formula (I): and forms thereof, their synthesis and use for treating, preventing or ameliorating a chronic or acute protein kinase mediated disease, disorder or condition.

  本发明涉及式(I)的噻唑嘧啶化合物及其形式，它们的合成以及用于治疗、预防或改善慢性或急性蛋白激酶介导的疾病、疾患或病况的用途。
• THIENO[2,3-D]PYRIMIDINDIONE DERIVATIVES AS MATRIX METALLOPROTEINASE INHIBITORS
  申请人：Warner-Lambert Company LLC

  公开号：EP1370562A1

  公开（公告）日：2003-12-17
• CYCLISCHE THIENOURACIL-CARBOXAMIDE UND IHRE VERWENDUNG
  申请人：Bayer Pharma Aktiengesellschaft

  公开号：EP3055313A1

  公开（公告）日：2016-08-17
• [EN] THIENO'2,3-D PYRIMIDINDIONE DERIVATIVES AS MATRIX METALLOPROTEINASE INHIBITORS<br/>[FR] DERIVES DE THIENO'2,3-D PYRIMIDINONE UTILISES COMME INHIBITEURS DE METALLOPROTEINASES MATRICIELLES
  申请人：WARNER LAMBERT CO

  公开号：WO2002064598A1

  公开（公告）日：2002-08-22

  Selective MMP-13 inhibitors are fused pyrimidinones of the formula or a pharmaceutically acceptable salt thereof, wherein: W, together with the carbon atoms to which it is attached, form a 5-membered ring diradical Y is O, S, SO, SO2, NR5, or CH¿2, ?A is-C-or S-; B is O or NR?5¿; or A and B are taken together to form -C C-; R?1, R4, and R5¿ are hydrogen, alkyl, alkenyl, alkynyl, (CH¿2?)n aryl, (CH2)n cycloalkyl, C1 C6 alkanoyl, or (CH2)n heteroaryl; R?2 and R3¿ are hydrogen, alkyl, alkenyl, alkynyl CN, NO¿2?, NR?4R5, (CH¿2)n cycloalkyl, (CH2)n aryl, or (CH2)n heteroaryl; R2 may further be halo; n is an integer of from 0 to 5; and R?4 and R5¿ when taken together with the nitrogen to which they are attached complete a 3-to 8-membered ring containing carbon atoms and optionally containing O, S, or N, and substituted or unsubstituted; with the proviso that R?1 and R3¿ are not both selected from hydrogen and C¿1-?C6 alkyl.