(R,E)-6-amino-9-(1-(4-(cyclobutyl(methyl)amino)but-2-enoyl)pyrrolidin-3-yl)-7-(4-phenoxyphenyl)-7H-purin-8(9H)-one | 1448444-99-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: (R,E)-6-amino-9-(1-(4-(cyclobutyl(methyl)amino)but-2-enoyl)pyrrolidin-3-yl)-7-(4-phenoxyphenyl)-7H-purin-8(9H)-one
• 英文别名: (R,E)-6-amino-9-(1-(4-(cyclobutyl(methyl)amino)but-2-enoyl) pyrrolidin-3-yl)-7-(4-phenoxyphenyl)-7H-purin-8(9H)-one；6-amino-9-[(3R)-1-[(E)-4-[cyclobutyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]-7-(4-phenoxyphenyl)purin-8-one
• CAS: 1448444-99-2
• 化学式: C₃₀H₃₃N₇O₃
• 分子量: 539.637
• InChiKey: LCEGOEDCQYDFMR-ZWPAVUJESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  40
• 可旋转键数：
  8
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  108
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  (E)-4-(cyclobutyl(methyl)amino)but-2-enoic acid hydrochloride 、 (R)-6-amino-7-(4-phenoxyphenyl)-9-(pyrrolidin-3-yl)-7H-purin-8(9H)-one 在 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 N,N-二异丙基乙胺 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 2.0h， 以25.9%的产率得到(R,E)-6-amino-9-(1-(4-(cyclobutyl(methyl)amino)but-2-enoyl)pyrrolidin-3-yl)-7-(4-phenoxyphenyl)-7H-purin-8(9H)-one
  参考文献：
  名称：

  PURINONE COMPOUNDS AS KINASE INHIBITORS

  摘要：

  本文披露了与布鲁顿氏酪氨酸激酶（Btk）形成共价键的化合物。还描述了Btk的不可逆抑制剂。此外，还描述了Btk的可逆抑制剂。还披露了包括这些化合物的药物组合物。披露了使用Btk抑制剂的方法，单独或与其他治疗剂联合治疗自身免疫疾病或症状、异源免疫疾病或症状、癌症（包括淋巴瘤）和炎症性疾病或症状。

  公开号：

  US20130197014A1

文献信息

• Purinone compounds as kinase inhibitors
  申请人：Chen Wei

  公开号：US08501724B1

  公开（公告）日：2013-08-06

  Disclosed herein are compounds that form covalent bonds with Bruton's tyrosine kinase (Btk). Also described are irreversible inhibitors of Btk. In addition, reversible inhibitors of Btk are also described. Also disclosed are pharmaceutical compositions that include the compounds. Methods of using the Btk inhibitors are disclosed, alone or in combination with other therapeutic agents, for the treatment of autoimmune diseases or conditions, heteroimmune diseases or conditions, cancer, including lymphoma, and inflammatory diseases or conditions.

  本文披露了一些与布鲁顿酪氨酸激酶（Btk）形成共价键的化合物。还描述了Btk的不可逆抑制剂。此外，还描述了Btk的可逆抑制剂。本文还披露了包括这些化合物的药物组合物。公开了使用Btk抑制剂的方法，单独或与其他治疗剂联合使用，用于治疗自身免疫性疾病或病况，异种免疫性疾病或病况，包括淋巴瘤的癌症和炎症性疾病或病况。
• US8501724B1
  申请人：——

  公开号：US8501724B1

  公开（公告）日：2013-08-06
• US9469642B2
  申请人：——

  公开号：US9469642B2

  公开（公告）日：2016-10-18
• [EN] PURINONE COMPOUNDS AS KINASE INHIBITORS<br/>[FR] COMPOSÉS PURINONES COMME INHIBITEURS DE KINASE
  申请人：PHARMACYCLICS INC

  公开号：WO2013116382A1

  公开（公告）日：2013-08-08

  Disclosed herein are compounds that form covalent bonds with Bruton's tyrosine kinase (Btk). Also described are irreversible inhibitors of Btk. In addition, reversible inhibitors of Btk are also described. Also disclosed are pharmaceutical compositions that include the compounds. Methods of using the Btk inhibitors are disclosed, alone or in combination with other therapeutic agents, for the treatment of autoimmune diseases or conditions, heteroimmune diseases or conditions, cancer, including lymphoma, and inflammatory diseases or conditions.
• PURINONE COMPOUNDS AS KINASE INHIBITORS
  申请人：CHEN Wei

  公开号：US20130197014A1

  公开（公告）日：2013-08-01

  Disclosed herein are compounds that form covalent bonds with Bruton's tyrosine kinase (Btk). Also described are irreversible inhibitors of Btk. In addition, reversible inhibitors of Btk are also described. Also disclosed are pharmaceutical compositions that include the compounds. Methods of using the Btk inhibitors are disclosed, alone or in combination with other therapeutic agents, for the treatment of autoimmune diseases or conditions, heteroimmune diseases or conditions, cancer, including lymphoma, and inflammatory diseases or conditions.

  本文披露了与布鲁顿氏酪氨酸激酶（Btk）形成共价键的化合物。还描述了Btk的不可逆抑制剂。此外，还描述了Btk的可逆抑制剂。还披露了包括这些化合物的药物组合物。披露了使用Btk抑制剂的方法，单独或与其他治疗剂联合治疗自身免疫疾病或症状、异源免疫疾病或症状、癌症（包括淋巴瘤）和炎症性疾病或症状。