N'-({1-[(1-cycloheptyl-4-piperidinyl)methyl]-4-piperidinyl}methyl)-N,N-bis(1H-imidazol-2-ylmethyl)urea | 937073-99-9

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 氮杂环庚烷
• 英文名称: N'-({1-[(1-cycloheptyl-4-piperidinyl)methyl]-4-piperidinyl}methyl)-N,N-bis(1H-imidazol-2-ylmethyl)urea
• 英文别名: 3-[[1-[(1-cycloheptylpiperidin-4-yl)methyl]piperidin-4-yl]methyl]-1,1-bis(1H-imidazol-2-ylmethyl)urea
• CAS: 937073-99-9
• 化学式: C₂₈H₄₆N₈O
• 分子量: 510.726
• InChiKey: UBEULRXJPWVZTC-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.8
• 重原子数：
  37
• 可旋转键数：
  9
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  96.2
• 氢给体数：
  3
• 氢受体数：
  5

文献信息

• 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。
• BASIC GROUP-CONTAINING COMPOUND AND USE THEREOF
  申请人：Kokubo Masaya

  公开号：US20090169567A1

  公开（公告）日：2009-07-02

  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.

  一种化合物，其通式表示为(I)：其盐，溶剂化合物或前药，其中所有符号均如规范定义，具有对CXCR4的拮抗活性，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，心脏/血管疾病（例如动脉硬化，心肌梗塞，心绞痛，脑梗塞，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），预防和/或治疗癌症性疾病或感染的预防和/或治疗剂，或再生疗法剂。
• US8168783B2
  申请人：——

  公开号：US8168783B2

  公开（公告）日：2012-05-01
• US8519124B2
  申请人：——

  公开号：US8519124B2

  公开（公告）日：2013-08-27