4-(3-(5-tert-butylisoxazol-3-yl)ureido)-N-(pyridin-3-yl)benzamide

• 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: 4-(3-(5-tert-butylisoxazol-3-yl)ureido)-N-(pyridin-3-yl)benzamide
• 英文别名: 4-[(5-tert-butyl-1,2-oxazol-3-yl)carbamoylamino]-N-pyridin-3-ylbenzamide
• 化学式: C₈H₈Cl₂NPol
• 分子量: 379.4
• InChiKey: OOFUZZCWBWCQCK-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.7
• 重原子数：
  28
• 可旋转键数：
  5
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.2
• 拓扑面积：
  109
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  6-(4-(叔丁氧基羰基)哌嗪-1-基)-5-氯烟酸 、 4-(3-(5-tert-butylisoxazol-3-yl)ureido)-N-(pyridin-3-yl)benzamide 在 N,N-二异丙基乙胺 、 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成
  参考文献：
  名称：

  Novel CXCR3 antagonists with a piperazinyl-piperidine core

  摘要：

  High-throughput screening of an encoded combinatorial aryl piperazine library led to the identification of a novel series of potent piperazinyl-piperidine based CXCR3 antagonists. Analogs of the initial hit were synthesized via solid and solution phase methods to probe the influence of structure on the CXCR3 binding of these molecules. Various functional groups were found to contribute to the overall potency and essential molecular features were identified. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.07.020
• 作为产物：
  描述：

  3-氨基吡啶 、 4-(3-(5-(tert-butyl)isoxazol-3-yl)ureido)benzoic acid 在 Methanaminium,N-[(dimethylamino)(3H-1,2,3-triazolo[4,5-b]pyridin-3-yloxy)methylene]-N-methyl-, hexafluorophosphate(1-) 作用下， 以 异丁酰胺 为溶剂， 生成 4-(3-(5-tert-butylisoxazol-3-yl)ureido)-N-(pyridin-3-yl)benzamide
  参考文献：
  名称：

  Arylcarboxyamino-substituted diaryl ureas as potent and selective FLT3 inhibitors

  摘要：

  A series of diaryl ureas with an amide substitution at the 4-position was prepared and found to be potent and selective FLT3 inhibitors with good oral bioavailability and efficacy in a tumor xenograft model. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.07.024

文献信息

• Arylcarboxyamino-substituted diaryl ureas as potent and selective FLT3 inhibitors
  作者：Hitesh K. Patel、Robert M. Grotzfeld、Andiliy G. Lai、Shamal A. Mehta、Zdravko V. Milanov、Qi Chao、Kelly G. Sprankle、Todd A. Carter、Anne Marie Velasco、Miles A. Fabian、Joyce James、Daniel K. Treiber、David J. Lockhart、Patrick P. Zarrinkar、Shripad S. Bhagwat

  DOI：10.1016/j.bmcl.2009.07.024

  日期：2009.9

  A series of diaryl ureas with an amide substitution at the 4-position was prepared and found to be potent and selective FLT3 inhibitors with good oral bioavailability and efficacy in a tumor xenograft model. (C) 2009 Elsevier Ltd. All rights reserved.
• Novel CXCR3 antagonists with a piperazinyl-piperidine core
  作者：Brian F. McGuinness、Carolyn DiIanni Carroll、Lisa Guise Zawacki、Guizhen Dong、Cangming Yang、Doug W. Hobbs、Biji Jacob-Samuel、James W. Hall、Chung-Her Jenh、Joseph A. Kozlowski、Gopinadhan N. Anilkumar、Stuart B. Rosenblum

  DOI：10.1016/j.bmcl.2009.07.020

  日期：2009.9

  High-throughput screening of an encoded combinatorial aryl piperazine library led to the identification of a novel series of potent piperazinyl-piperidine based CXCR3 antagonists. Analogs of the initial hit were synthesized via solid and solution phase methods to probe the influence of structure on the CXCR3 binding of these molecules. Various functional groups were found to contribute to the overall potency and essential molecular features were identified. (C) 2009 Elsevier Ltd. All rights reserved.