2,2'-[{[4-(diethoxymethyl)benzyl]imino}bis(methylene)]bis(N,N-dimethyl-1H-imidazole-1-sulfonamide) | 937074-59-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 英文名称: 2,2'-[{[4-(diethoxymethyl)benzyl]imino}bis(methylene)]bis(N,N-dimethyl-1H-imidazole-1-sulfonamide)
• 英文别名: 2-[[[4-(diethoxymethyl)phenyl]methyl-[[1-(dimethylsulfamoyl)imidazol-2-yl]methyl]amino]methyl]-N,N-dimethylimidazole-1-sulfonamide
• CAS: 937074-59-4
• 化学式: C₂₄H₃₇N₇O₆S₂
• 分子量: 583.733
• InChiKey: HIHXLLMAZAKGBB-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.5
• 重原子数：
  39
• 可旋转键数：
  15
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  149
• 氢给体数：
  0
• 氢受体数：
  11

反应信息

• 作为反应物：
  描述：

  2,2'-[{[4-(diethoxymethyl)benzyl]imino}bis(methylene)]bis(N,N-dimethyl-1H-imidazole-1-sulfonamide) 在 盐酸 、 硫酸 、 α-picoline-borane 、 水 作用下， 以 甲醇 、 乙酸乙酯 为溶剂， 反应 22.05h， 生成 methyl 2-(4-((bis((1-(N,N-dimethylsulfamoyl)-1H-imidazol-2-yl)methyl)amino)methyl)benzyl)-2,8-diazaspiro[4.5]decane-1-carboxylate
  参考文献：
  名称：

  EP2444402

  摘要：

  公开号：

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。
• CHEMOKINE RECEPTOR ANTAGONISTS AND USE THEREOF
  申请人：Kokubo Masaya

  公开号：US20120207765A1

  公开（公告）日：2012-08-16

  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 has an 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, cardiac/vascular disease (for example, arteriosclerosis, myocardial infarction, stenocardia, cerebral infarction, chronic arterial occlusive disease, etc.), metabolic diseases, and cancerous diseases (for example, cancer, cancer metastasis, etc.), a preventive and/or therapeutic agent for cancerous diseases or infections, or an agent for regeneration therapy.

  通式（I）所代表的化合物：其盐、溶剂化物或前药物，其中所有符号均如规范中所定义，具有对CXCR4的拮抗活性，因此可用作预防和/或治疗CXCR4介导的疾病，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）、心理神经疾病、脑部疾病、心脏/血管疾病（例如动脉硬化、心肌梗死、心绞痛、脑梗死、慢性动脉闭塞性疾病等）、代谢性疾病和癌症性疾病（例如癌症、癌症转移等），是用于癌症性疾病或感染的预防和/或治疗剂，或再生疗法的剂。
• Compound having spiro-bonded cyclic group and use thereof
  申请人：Yoshida Koji

  公开号：US08476290B2

  公开（公告）日：2013-07-02

  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 compounds of the present invention exhibit very low risk of side effects and also have persistent and strong antagonistic activity against CXCR4, and are therefore useful as pharmaceuticals, for example, as a 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 as an agent for regeneration therapy.

  化合物式为（I）的化合物：其盐，其N-氧化物或其溶剂合物（式中符号如说明书所述）。本发明的化合物表现出非常低的副作用风险，同时具有持久且强烈的CXCR4拮抗活性，因此可作为药物使用，例如，作为预防和/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（AIDS））、癌症、癌症转移、精神神经疾病和心血管疾病（例如，视网膜病变）、代谢性疾病、癌症疾病或作为再生治疗剂。
• BASIC GROUP-CONTAINING COMPOUND AND USE THEREOF
  申请人：ONO PHARMACEUTICAL CO., LTD.

  公开号：EP1961744B1

  公开（公告）日：2013-04-17
• US8168783B2
  申请人：——

  公开号：US8168783B2

  公开（公告）日：2012-05-01