N-[1-(3-Chloro-4-fluoro-phenylamino)-5-oxa-2,4,11-triaza-dibenzo[a,d]cyclohepten-8-yl]-methanesulfonamide | 875926-16-2

• 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: N-[1-(3-Chloro-4-fluoro-phenylamino)-5-oxa-2,4,11-triaza-dibenzo[a,d]cyclohepten-8-yl]-methanesulfonamide
• CAS: 875926-16-2
• 化学式: C₁₈H₁₃ClFN₅O₃S
• 分子量: 433.85
• InChiKey: ZBJRBDOFVULUNY-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.24
• 重原子数：
  29.0
• 可旋转键数：
  4.0
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.06
• 拓扑面积：
  105.57
• 氢给体数：
  2.0
• 氢受体数：
  7.0

反应信息

• 作为反应物：
  描述：

  N-[1-(3-Chloro-4-fluoro-phenylamino)-5-oxa-2,4,11-triaza-dibenzo[a,d]cyclohepten-8-yl]-methanesulfonamide 在 锂硼氢 作用下， 以 四氢呋喃 为溶剂， 生成 N-[1-(3-Chloro-4-fluoro-phenylamino)-10,11-dihydro-5-oxa-2,4,11-triaza-dibenzo[a,d]cyclohepten-8-yl]-methanesulfonamide
  参考文献：
  名称：

  Tricyclic azepine derivatives: Pyrimido[4,5-b]-1,4-benzoxazepines as a novel class of epidermal growth factor receptor kinase inhibitors

  摘要：

  A novel class of pyrimido[4,5-b]-1,4-benzoxazepines is described as inhibitors of epidermal growth factor receptor (EGFR) tyrosine kinase. Two compounds display potent EGFR inhibitory activity of less than 1 mu M in cellular phosphorylation assays (IC50 0.47-0.69 mu M) and are highly selective against a small kinase panel. Such compounds demonstrate anti-EGFR activity within a class that is different from any known EGFR inhibitor scaffolds. They also provide a basis for the design of kinase inhibitors with the desired selectivity profile. (C) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.12.018
• 作为产物：
  描述：

  3-氯-4-氟苯胺 在 sodium hydride 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 N-[1-(3-Chloro-4-fluoro-phenylamino)-5-oxa-2,4,11-triaza-dibenzo[a,d]cyclohepten-8-yl]-methanesulfonamide
  参考文献：
  名称：

  Tricyclic azepine derivatives: Pyrimido[4,5-b]-1,4-benzoxazepines as a novel class of epidermal growth factor receptor kinase inhibitors

  摘要：

  A novel class of pyrimido[4,5-b]-1,4-benzoxazepines is described as inhibitors of epidermal growth factor receptor (EGFR) tyrosine kinase. Two compounds display potent EGFR inhibitory activity of less than 1 mu M in cellular phosphorylation assays (IC50 0.47-0.69 mu M) and are highly selective against a small kinase panel. Such compounds demonstrate anti-EGFR activity within a class that is different from any known EGFR inhibitor scaffolds. They also provide a basis for the design of kinase inhibitors with the desired selectivity profile. (C) 2005 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2005.12.018