1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-{[1-butyl-2-(2-methoxyphenyl)-1H-imidazol-5-yl]methyl}methanamine | 439557-88-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-{[1-butyl-2-(2-methoxyphenyl)-1H-imidazol-5-yl]methyl}methanamine
• 英文别名: 1-(1-Butyl)-2-(2-methoxyphenyl)-5-(N,N-di[3,4-methylenedioxyphenylmethyl])aminomethylimidazole；1-Butyl-2-(2-methoxyphenyl)-5-(N,N-di[3,4-methylenedioxyphenylmethyl])aminomethylimidazole；1-(1,3-benzodioxol-5-yl)-N-(1,3-benzodioxol-5-ylmethyl)-N-[[3-butyl-2-(2-methoxyphenyl)imidazol-4-yl]methyl]methanamine
• CAS: 439557-88-7
• 化学式: C₃₁H₃₃N₃O₅
• 分子量: 527.62
• InChiKey: CPKIPHZCFRKVGI-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.3
• 重原子数：
  39
• 可旋转键数：
  11
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  67.2
• 氢给体数：
  0
• 氢受体数：
  7

文献信息

• High affinity small molecule C5a receptor modulators
  申请人：Thurkauf Andrew

  公开号：US20070027158A1

  公开（公告）日：2007-02-01

  This invention relates to low molecular weight, non-peptidic, non-peptidomimetic, organic molecules that act as modulators of mammalian complement C5a receptors, preferably ones that act as high affinity C5a receptor ligands and also to such ligands that act as antagonists or inverse agonists of complement C5a receptors. Preferred compounds of the invention possess some or all of the following properties in that they are: 1) multi-aryl in structure, 2) heteroaryl in structure, 3) a pharmaceutically acceptable oral dose can provide a detectable in vitro effect, 4) comprise fewer than four or preferably no amide bonds, and 5) capable of inhibiting leukocyte chemotaxis at nanomolar or sub-nanomolar concentrations. This invention also relates to pharmaceutical compositions comprising such compounds and the use of such compounds in treating a variety of inflammatory and immune system disorders. Additionally, this invention relates to the use such compounds as probes for the localization of C5a receptors.

  本发明涉及低分子量、非肽、非肽类似物有机分子，其作为哺乳动物补体C5a受体的调节剂。其中，优选的化合物是作为高亲和力C5a受体配体的，也是作为补体C5a受体的拮抗剂或反向激动剂的。该发明的优选化合物具有以下一些或全部特性：1）多芳基结构，2）杂芳基结构，3）药学上可接受的口服剂量可提供可检测的体外效果，4）包含少于四个或优选不含酰胺键，5）能够在纳摩尔或亚纳摩尔浓度下抑制白细胞趋化。此外，本发明还涉及包括这些化合物的制药组合物，以及将这些化合物用于治疗各种炎症和免疫系统疾病的用途。此外，本发明还涉及将这些化合物用作C5a受体定位的探针的用途。
• HIGH AFFINITY SMALL MOLECULE C5A RECEPTOR MODULATORS
  申请人：NEUROGEN CORPORATION

  公开号：EP1322309B1

  公开（公告）日：2008-08-13
• COMBINATION THERAPY FOR THE TREATMENT OF CONDITIONS WITH PATHOGENIC INFLAMMATORY COMPONENTS
  申请人：NEUROGEN CORPORATION

  公开号：EP1490044A1

  公开（公告）日：2004-12-29
• EP1490044A4
  申请人：——

  公开号：EP1490044A4

  公开（公告）日：2008-04-16
• US6723743B1
  申请人：——

  公开号：US6723743B1

  公开（公告）日：2004-04-20