N1-(2-chloro-9-isopropyl-9H-purin-6-yl)benzene-1,3-diamine

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 咪唑并嘧啶类
• 英文名称: N1-(2-chloro-9-isopropyl-9H-purin-6-yl)benzene-1,3-diamine
• 英文别名: 3-N-(2-chloro-9-propan-2-ylpurin-6-yl)benzene-1,3-diamine
• 化学式: C₁₄H₁₅ClN₆
• 分子量: 302.766
• InChiKey: MXXQXYDTNONJHH-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.9
• 重原子数：
  21
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  81.6
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  N1-(2-chloro-9-isopropyl-9H-purin-6-yl)benzene-1,3-diamine 在 potassium fluoride 、 N,N-二异丙基乙胺 作用下， 以 N-甲基吡咯烷酮 、 乙腈 为溶剂， 反应 3.0h， 生成 N-(3-((2-(2-(2-hydroxyethyl)piperidin-1-yl)-9-isopropyl-9H-purin-6-yl)amino)phenyl)acrylamide
  参考文献：
  名称：

  [EN] INHIBITORS OF CYCLIN-DEPENDENT KINASES
  [FR] INHIBITEURS DE KINASES CYCLINE-DÉPENDANTES

  摘要：

  公开号：

  WO2016160617A3
• 作为产物：
  描述：

  2,6-二氯嘌呤 在 N,N-二异丙基乙胺 、 三苯基膦 作用下， 以 四氢呋喃 、 正丁醇 为溶剂， 反应 4.0h， 生成 N1-(2-chloro-9-isopropyl-9H-purin-6-yl)benzene-1,3-diamine
  参考文献：
  名称：

  [EN] INHIBITORS OF CYCLIN-DEPENDENT KINASES
  [FR] INHIBITEURS DE KINASES CYCLINE-DÉPENDANTES

  摘要：

  公开号：

  WO2016160617A3

文献信息

• Inhibitors of cyclin-dependent kinases
  申请人：Dana-Farber Cancer Institute, Inc.

  公开号：US10550121B2

  公开（公告）日：2020-02-04

  The present invention provides novel compounds of Formula (I), (II), or (III), and pharmaceutically acceptable salts, solvates, hydrates, polymorphs, co-crystals, tautomers, stereoisomers, isotopically labeled derivatives, prodrugs, and compositions thereof. Also provided are methods and kits involving the inventive compounds or compositions for treating and/or preventing proliferative diseases (e.g., cancers (e.g., leukemia, acute lymphoblastic leukemia, lymphoma, Burkitt's lymphoma, melanoma, multiple myeloma, breast cancer, Ewing's sarcoma, osteosarcoma, brain cancer, ovarian cancer, neuroblastoma, lung cancer, colorectal cancer), benign neoplasms, diseases associated with angiogenesis, inflammatory diseases, autoinflammatory diseases, and autoimmune diseases) in a subject. Treatment of a subject with a proliferative disease using a compound or composition of the invention may inhibit the aberrant activity of a kinase, such as a cyclin-dependent kinase (CDK) (e.g., CDK7, CDK12, or CDK13), and therefore, induce cellular apoptosis and/or inhibit transcription in the subject.

  本发明提供了式(I)、(II)或(III)的新型化合物及其药学上可接受的盐、溶液剂、水合物、多晶型、共晶体、同系物、立体异构体、同位素标记的衍生物、原药及其组合物。还提供了涉及本发明化合物或组合物的方法和试剂盒，用于治疗和/或预防增殖性疾病（如癌症（如、白血病、急性淋巴细胞白血病、淋巴瘤、伯基特淋巴瘤、黑色素瘤、多发性骨髓瘤、乳腺癌、尤文氏肉瘤、骨肉瘤、脑癌、卵巢癌、神经母细胞瘤、肺癌、结直肠癌）、良性肿瘤、与血管生成相关的疾病、炎症性疾病、自身炎症性疾病和自身免疫性疾病）的方法和试剂盒。使用本发明的化合物或组合物治疗患有增殖性疾病的受试者，可抑制激酶的异常活性，如细胞周期蛋白依赖性激酶（CDK）（如CDK7、CDK12或CDK13），从而诱导细胞凋亡和/或抑制受试者的转录。
• INHIBITORS OF CYCLIN-DEPENDENT KINASES
  申请人：Dana-Farber Cancer Institute Inc.

  公开号：US20180319801A1

  公开（公告）日：2018-11-08

  The present invention provides novel compounds of Formula (I), (II), or (III), and pharmaceutically acceptable salts, solvates, hydrates, polymorphs, co-crystals, tautomers, stereoisomers, isotopically labeled derivatives, prodrugs, and compositions thereof. Also provided are methods and kits involving the inventive compounds or compositions for treating and/or preventing proliferative diseases (e.g., cancers (e.g., leukemia, acute lymphoblastic leukemia, lymphoma, Burkitt's lymphoma, melanoma, multiple myeloma, breast cancer, Ewing's sarcoma, osteosarcoma, brain cancer, ovarian cancer, neuroblastoma, lung cancer, colorectal cancer), benign neoplasms, diseases associated with angiogenesis, inflammatory diseases, autoinflammatory diseases, and autoimmune diseases) in a subject. Treatment of a subject with a proliferative disease using a compound or composition of the invention may inhibit the aberrant activity of a kinase, such as a cyclin-dependent kinase (CDK) (e.g., CDK7, CDK12, or CDK13), and therefore, induce cellular apoptosis and/or inhibit transcription in the subject.
• [EN] INHIBITORS OF CYCLIN-DEPENDENT KINASES<br/>[FR] INHIBITEURS DE KINASES CYCLINE-DÉPENDANTES
  申请人：DANA FARBER CANCER INST INC

  公开号：WO2016160617A3

  公开（公告）日：2016-11-17