1-Phenethyl-8,9-dihydro-7H-2,7,9a-triaza-benzo[cd]azulen-6-one

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯二氮卓类
• 英文名称: 1-Phenethyl-8,9-dihydro-7H-2,7,9a-triaza-benzo[cd]azulen-6-one
• 英文别名: 2-(2-phenylethyl)-1,3,10-triazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-9-one
• 化学式: C₁₈H₁₇N₃O
• 分子量: 291.352
• InChiKey: KYJSWIHLMFXRJY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  46.9
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  9-硝基-1,2,3,4-四氢-5H-1,4-苯并二氮杂卓-5-酮 在 palladium on activated charcoal 镍 、 一水合肼 作用下， 以 甲醇 为溶剂， 生成 1-Phenethyl-8,9-dihydro-7H-2,7,9a-triaza-benzo[cd]azulen-6-one
  参考文献：
  名称：

  Design and synthesis of poly(ADP-ribose) polymerase-1 (PARP-1) inhibitors. part 4: Biological evaluation of imidazobenzodiazepines as potent PARP-1 inhibitors for treatment of ischemic injuries

  摘要：

  A class of poly(ADP-ribose) polymerase (PARP-1) inhibitors, the imidazobenzodiazepines, are presented in this text. Several derivatives were designed and synthesized with ionizable groups (i.e., tertiary amines) in order to promote the desired pharmaceutical characteristics for administration in ischemic injury. Within this series, several compounds have excellent in vitro potency and our computational models accurately justify the structure-activity relationships (SARs) and highlight essential hydrogen bonding residues and hydrophobic pockets within the catalytic domain of PARP-1. Administration of these compounds (5q, 17a and 17e) in the mouse model of streptozotocin-induced diabetes results in maintainance of glucose levels. Furthermore, one such inhibitor (5g, IC50 = 26 nM) demonstrated significant reduction of infarct volume in the rat model of permanent focal cerebral ischemia. (C) 2003 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/s0968-0896(03)00333-x

文献信息

• THERAPEUTIC KINASE MODULATORS
  申请人：PIERRE Fabrice

  公开号：US20090093465A1

  公开（公告）日：2009-04-09

  The invention relates in part to molecules having certain biological activities that include, but are not limited to, inhibiting cell proliferation, and modulating protein kinase activity. Molecules of the invention can modulate casein kinase (CK) activity. The invention also relates in part to methods for using such molecules.

  该发明涉及部分具有特定生物活性的分子，包括但不限于抑制细胞增殖和调节蛋白激酶活性。该发明的分子可以调节酪蛋白激酶（CK）活性。该发明还涉及使用这些分子的方法。
• SERINE-THREONINE PROTEIN KINASE AND PARP MODULATORS
  申请人：CHUA Peter

  公开号：US20090264423A2

  公开（公告）日：2009-10-22

  The invention relates in part to molecules having certain biological activities that include, but are not limited to, inhibiting cell proliferation, modulating protein kinase activity and modulating polymerase activity. Molecules of the invention can modulate casein kinase (CK) activity and/or poly(ADP-ribose)polymerase (PARP) activity. The invention also relates in part to methods for using such molecules.

  本发明涉及具有某些生物活性的分子，包括但不限于抑制细胞增殖、调节蛋白激酶活性和调节聚合酶活性。本发明的分子可以调节酪蛋白激酶（CK）活性和/或聚(ADP-核糖)聚合酶（PARP）活性。本发明还涉及使用这些分子的方法。
• FUSED TRICYCLIC COMPOUNDS AS SERINE-THREONINE PROTEIN KINASE AND PARP MODULATORS
  申请人：CHUA Peter C.

  公开号：US20110263581A1

  公开（公告）日：2011-10-27

  The invention relates in part to molecules having certain biological activities that include, but are not limited to, inhibiting cell proliferation, modulating protein kinase activity and modulating polymerase activity. Molecules of the invention can modulate casein kinase (CK) activity and/or poly(ADP-ribose)polymerase (PARP) activity. The invention also relates in part to methods for using such molecules.

  本发明部分涉及具有某些生物活性的分子，包括但不限于抑制细胞增殖、调节蛋白激酶活性和调节聚合酶活性。本发明的分子可以调节酪氨酸激酶（CK）活性和/或聚(ADP核糖)聚合酶（PARP）活性。本发明部分还涉及使用这些分子的方法。
• TRICYCLIC INHIBITORS OF POLY(ADP-RIBOSE) POLYMERASES
  申请人：AGOURON PHARMACEUTICALS, INC.

  公开号：EP1208104B1

  公开（公告）日：2005-01-19
• US6548494B1
  申请人：——

  公开号：US6548494B1

  公开（公告）日：2003-04-15