(2-{[{4-[(8-cyclohexyl-2,8-diazaspiro[4.5]dec-2-yl)methyl]benzyl}(1H-imidazol-2-ylmethyl)amino]methyl}-1H-imidazol-1-yl)acetic acid | 957778-71-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氮杂螺癸烷衍生物
• 英文名称: (2-{[{4-[(8-cyclohexyl-2,8-diazaspiro[4.5]dec-2-yl)methyl]benzyl}(1H-imidazol-2-ylmethyl)amino]methyl}-1H-imidazol-1-yl)acetic acid
• 英文别名: 2-[2-[[[4-[(8-cyclohexyl-2,8-diazaspiro[4.5]decan-2-yl)methyl]phenyl]methyl-(1H-imidazol-2-ylmethyl)amino]methyl]imidazol-1-yl]acetic acid
• CAS: 957778-71-1
• 化学式: C₃₂H₄₅N₇O₂
• 分子量: 559.755
• InChiKey: ORFHFGDXGIZNIW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  41
• 可旋转键数：
  11
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.59
• 拓扑面积：
  93.5
• 氢给体数：
  2
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  ethyl (2-{[{4-[(8-cyclohexyl-2,8-diazaspiro[4.5]dec-2-yl)methyl]benzyl}(1H-imidazol-2-ylmethyl)amino]methyl}-1H-imidazol-1-yl)acetate 在 sodium hydroxide 、 乙醇 、 水 、 盐酸 作用下， 以 乙醇 为溶剂， 反应 0.5h， 生成 (2-{[{4-[(8-cyclohexyl-2,8-diazaspiro[4.5]dec-2-yl)methyl]benzyl}(1H-imidazol-2-ylmethyl)amino]methyl}-1H-imidazol-1-yl)acetic acid
  参考文献：
  名称：

  COMPOUND HAVING ACIDIC GROUP WHICH MAY BE PROTECTED, AND USE THEREOF

  摘要：

  公开号：

  EP2042503B1

文献信息

• COMPOUND HAVING SPIRO-BONDED CYCLIC GROUP AND USE THEREOF
  申请人：Yoshida Koji

  公开号：US20120101280A1

  公开（公告）日：2012-04-26

  The invention relates to a compound represented by formula (I): a salt thereof, an N-oxide thereof, or a solvate thereof (symbols in the formula are as described in the specification). The compound of the present invention exhibits very low risk of side effects and also has persistent and strong antagonistic activity against CXCR4, and is therefore useful as pharmaceuticals, for example, preventive and/or therapeutic agent for inflammatory and immune diseases, infections (for example, HIV infection), diseases associated with HIV infection (for example, acquired immunodeficiency syndrome (AIDS)), cancer, cancer metastasis, psychoneurotic diseases and cardiovascular diseases (for example, retinopathy), metabolic diseases, cancerous diseases, or an agent for regeneration therapy.

  本发明涉及一种由式(I)表示的化合物：其盐，其N-氧化物或其溶剂化物（式中的符号如说明书所述）。本发明的化合物表现出极低的副作用风险，并且对CXCR4具有持久且强烈的拮抗活性，因此可用作药物，例如，预防和/或治疗炎症和免疫性疾病，感染（例如，HIV感染），与HIV感染相关的疾病（例如，获得性免疫缺陷综合症（艾滋病）），癌症，癌症转移，心理神经疾病和心血管疾病（例如，视网膜病），代谢性疾病，癌症性疾病或再生疗法的药剂。
• Compound having acidic group which may be protected, and use thereof
  申请人：Kusumi Kensuke

  公开号：US08618122B2

  公开（公告）日：2013-12-31

  A compound represented by general formula (I): a salt thereof, a solvate thereof, or a prodrug thereof wherein all symbols are as defined in the specification. The compound of the present invention has antagonistic activity against CXCR4 and is therefore useful as a preventive and/or therapeutic agent for CXCR4-mediated diseases, for example, inflammatory and immune diseases (for example, rheumatoid arthritis, arthritis, systemic erythematosus, retinopathy, macular degeneration, pulmonary fibrosis, transplanted organ rejection, etc.), allergic diseases, infections (for example, human immunodeficiency virus infection, acquired immunodeficiency syndrome, etc.), psychoneurotic diseases, cerebral diseases, cardiovascular disease, metabolic diseases, cancerous diseases (for example, cancer, cancer metastasis, etc.), or an agent for regeneration therapy.

  化合物的一般式(I)所代表的化合物：其盐、溶剂合物或前药，其中所有符号如规范中所定义。本发明的化合物对CXCR4具有拮抗活性，因此可用作CXCR4介导疾病的预防和/或治疗剂，例如炎症和免疫性疾病（例如类风湿性关节炎、关节炎、系统性红斑狼疮、视网膜病变、黄斑变性、肺纤维化、移植器官排斥等）、过敏性疾病、感染（例如人类免疫缺陷病毒感染、获得性免疫缺陷综合症等）、精神神经疾病、脑部疾病、心血管疾病、代谢性疾病、癌症（例如癌症、癌转移等）或再生治疗剂。
• US8476290B2
  申请人：——

  公开号：US8476290B2

  公开（公告）日：2013-07-02
• US8618122B2
  申请人：——

  公开号：US8618122B2

  公开（公告）日：2013-12-31
• COMPOUND HAVING ACIDIC GROUP WHICH MAY BE PROTECTED, AND USE THEREOF
  申请人：ONO PHARMACEUTICAL CO., LTD.

  公开号：EP2042503B1

  公开（公告）日：2013-01-30