4-((((1H-benzo[d]imidazole-2-yl)methyl)(5,6,7,8-tetrahydroquinolin-8-yl)amino)methyl)-3-(aminomethyl)benzoic acid | 421551-99-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: 4-((((1H-benzo[d]imidazole-2-yl)methyl)(5,6,7,8-tetrahydroquinolin-8-yl)amino)methyl)-3-(aminomethyl)benzoic acid
• 英文别名: 3-(aminomethyl)-4-[[1H-benzimidazol-2-ylmethyl(5,6,7,8-tetrahydroquinolin-8-yl)amino]methyl]benzoic acid
• CAS: 421551-99-7
• 化学式: C₂₆H₂₇N₅O₂
• 分子量: 441.533
• InChiKey: WYZPIVWJYBMBAN-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.2
• 重原子数：
  33
• 可旋转键数：
  7
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  108
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  在 氢溴酸 作用下， 以 溶剂黄146 为溶剂， 反应 1.0h， 以35 mg的产率得到4-((((1H-benzo[d]imidazole-2-yl)methyl)(5,6,7,8-tetrahydroquinolin-8-yl)amino)methyl)-3-(aminomethyl)benzoic acid
  参考文献：
  名称：

  Synthesis and SAR of novel CXCR4 antagonists that are potent inhibitors of T tropic (X4) HIV-1 replication

  摘要：

  An early lead from the AMD070 program was optimized and a structure-activity relationship was developed for a novel series of heterocyclic containing compounds. Potent CXCR4 antagonists were identified based on anti-HIV-1 activity and Ca(2+) flux inhibition that displayed good pharmacokinetics in rat and dog. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.11.023

文献信息

• Chemokine receptor binding heterocyclic compounds
  申请人：Bridger Gary

  公开号：US20060252795A1

  公开（公告）日：2006-11-09

  Compounds which modulate chemokine receptor activities are disclosed. These compounds are preferably tertiary amines comprising tetrahydroquinoline and benzimidazole.

  公开了调节趋化因子受体活性的化合物。这些化合物最好是包含四氢喹啉和苯并咪唑的三级胺。
• METHODS FOR INCREASING BLOOD FLOW AND/OR PROMOTING TISSUE REGENERATION
  申请人：Bridger Gary J.

  公开号：US20100035941A1

  公开（公告）日：2010-02-11

  Methods for increasing blood flow and/or regenerating tissue using compounds which bind to the chemokine receptor CXCR4 are disclosed. Preferred embodiments of such compounds are of the formula Z-linker-Z′) wherein Z is a cyclic polyamine containing 9-32 ring members of which 2-8 are nitrogen atoms, said nitrogen atoms separated from each other by at least 2 carbon atoms, and wherein said heterocycle may optionally contain additional heteroatoms besides nitrogen and/or may be fused to an additional ring system; or Z is of the formula (I) wherein A comprises a monocyclic or bicyclic fused ring system containing at least one N and B is H or an organic moiety of 1-20 atoms; Z′ may be embodied in a form as defined by Z above, or alternatively may be of the formula —N(R)—(CR 2 )n-X wherein each R is independently H or straight, branched or cyclic alkyl (1-6C), n is 1 or 2, and X is an aromatic ring, including heteroaromatic rings, or is a mercaptan; or Z is of the formula —Ar(Y) j ; wherein Ar is an aromatic or heteroaromatic moiety, and each Y is independently a non-interfering substituent and j is 0-3; “linker” represents a bond, alkylene (1-6C) or may comprise aryl, fused aryl, oxygen atoms contained in an alkylene chain, or may contain keto groups or nitrogen or sulfur atoms.
• CXCR4 ANTAGONISTS FOR KIDNEY INJURY
  申请人：Zuk Anna

  公开号：US20110245265A1

  公开（公告）日：2011-10-06

  Methods to treat or prevent acute kidney injury and chronic kidney injury in subjects using CXCR4 antagonists are disclosed.
• US6734191B2
  申请人：——

  公开号：US6734191B2

  公开（公告）日：2004-05-11
• US7807694B2
  申请人：——

  公开号：US7807694B2

  公开（公告）日：2010-10-05