(R)-3-(1-(2-chlorophenyl)ethoxy)-5-(5-(2-(1-methylpiperidin-4-ylamino)pyrimidin-4-yl)-1H-benzo[d]imidazol-1-yl)thiophene-2-carboxamide | 1245927-51-8

• 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: (R)-3-(1-(2-chlorophenyl)ethoxy)-5-(5-(2-(1-methylpiperidin-4-ylamino)pyrimidin-4-yl)-1H-benzo[d]imidazol-1-yl)thiophene-2-carboxamide
• 英文别名: 3-[(1R)-1-(2-chlorophenyl)ethoxy]-5-[5-[2-[(1-methylpiperidin-4-yl)amino]pyrimidin-4-yl]benzimidazol-1-yl]thiophene-2-carboxamide
• CAS: 1245927-51-8
• 化学式: C₃₀H₃₀ClN₇O₂S
• 分子量: 588.133
• InChiKey: TYQDNFSUWCTPOC-GOSISDBHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  5.7
• 重原子数：
  41
• 可旋转键数：
  8
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  139
• 氢给体数：
  2
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  4-氨基-1-甲基哌啶 、 5-[5-(2-chloropyrimidin-4-yl)-1H-benzimidazol-1-yl]-3-({(1R)-1-[2-chlorophenyl]ethyl}oxy)thiophene-2-carboxamide 生成 (R)-3-(1-(2-chlorophenyl)ethoxy)-5-(5-(2-(1-methylpiperidin-4-ylamino)pyrimidin-4-yl)-1H-benzo[d]imidazol-1-yl)thiophene-2-carboxamide
  参考文献：
  名称：

  Heteroaryl-linked 5-(1H-benzimidazol-1-yl)-2-thiophenecarboxamides: Potent inhibitors of polo-like kinase 1 (PLK1) with improved drug-like properties

  摘要：

  Potent inhibitors of PLK1 with acceptable solubility, mouse iv clearance, and reduced CYP450 inhibition were identified. Drug-like properties were improved using a heteroaryl ring as a functional handle for manipulation of inhibitors' physiochemical and DMPK properties. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.06.009

文献信息

• Heteroaryl-linked 5-(1H-benzimidazol-1-yl)-2-thiophenecarboxamides: Potent inhibitors of polo-like kinase 1 (PLK1) with improved drug-like properties
  作者：Tara R. Rheault、Kelly H. Donaldson、Jennifer G. Badiang-Alberti、Ronda G. Davis-Ward、C. Webb Andrews、Ramesh Bambal、Jeffrey R. Jackson、Mui Cheung

  DOI：10.1016/j.bmcl.2010.06.009

  日期：2010.8

  Potent inhibitors of PLK1 with acceptable solubility, mouse iv clearance, and reduced CYP450 inhibition were identified. Drug-like properties were improved using a heteroaryl ring as a functional handle for manipulation of inhibitors' physiochemical and DMPK properties. (C) 2010 Elsevier Ltd. All rights reserved.