2-[(4-Tert-Butylphenyl)amino]-1h-Benzimidazole-6-Carbonitrile | 1397706-27-2

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 苯并咪唑类
• 英文名称: 2-[(4-Tert-Butylphenyl)amino]-1h-Benzimidazole-6-Carbonitrile
• 英文别名: 2-(4-tert-butylanilino)-3H-benzimidazole-5-carbonitrile
• CAS: 1397706-27-2
• 化学式: C₁₈H₁₈N₄
• 分子量: 290.368
• InChiKey: BQPYYTDDPDJCGA-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  64.5
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为产物：
  描述：

  4-叔丁基苯胺 在 potassium carbonate 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 四氢呋喃 、 氯仿 为溶剂， 生成 2-[(4-Tert-Butylphenyl)amino]-1h-Benzimidazole-6-Carbonitrile
  参考文献：
  名称：

  2-Phenylamino-6-cyano-1H-benzimidazole-based isoform selective casein kinase 1 gamma (CK1γ) inhibitors

  摘要：

  Screening of the Amgen compound library led to the identification of 2-phenylamino-6-cyano-1H-benzimidazole 1a as a potent CK1 gamma inhibitor with excellent kinase selectivity and unprecedented CK1 isoform selectivity. Further structure-based optimization of this series resulted in the discovery of 1h which possessed good enzymatic and cellular potency, excellent CK1 isoform and kinase selectivity, and acceptable pharmacokinetic properties. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.07.046

文献信息

• 2-Phenylamino-6-cyano-1H-benzimidazole-based isoform selective casein kinase 1 gamma (CK1γ) inhibitors
  作者：Zihao Hua、Xin Huang、Howard Bregman、Nagasree Chakka、Erin F. DiMauro、Elizabeth M. Doherty、Jon Goldstein、Hakan Gunaydin、Hongbing Huang、Stephanie Mercede、John Newcomb、Vinod F. Patel、Susan M. Turci、Jie Yan、Cindy Wilson、Matthew W. Martin

  DOI：10.1016/j.bmcl.2012.07.046

  日期：2012.9

  Screening of the Amgen compound library led to the identification of 2-phenylamino-6-cyano-1H-benzimidazole 1a as a potent CK1 gamma inhibitor with excellent kinase selectivity and unprecedented CK1 isoform selectivity. Further structure-based optimization of this series resulted in the discovery of 1h which possessed good enzymatic and cellular potency, excellent CK1 isoform and kinase selectivity, and acceptable pharmacokinetic properties. (C) 2012 Elsevier Ltd. All rights reserved.