tert-butyl 4-{3-(aminocarbonyl)-4-[(2,4-difluorophenyl)amino]-7-ethoxyquinolin-6-yl}-1,4-diazepane-1-carboxylate | 953800-22-1

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: tert-butyl 4-{3-(aminocarbonyl)-4-[(2,4-difluorophenyl)amino]-7-ethoxyquinolin-6-yl}-1,4-diazepane-1-carboxylate
• 英文别名: Tert-butyl 4-[3-carbamoyl-4-(2,4-difluoroanilino)-7-ethoxyquinolin-6-yl]-1,4-diazepane-1-carboxylate；tert-butyl 4-[3-carbamoyl-4-(2,4-difluoroanilino)-7-ethoxyquinolin-6-yl]-1,4-diazepane-1-carboxylate
• CAS: 953800-22-1
• 化学式: C₂₈H₃₃F₂N₅O₄
• 分子量: 541.598
• InChiKey: ZNRJLEMSWDDNNT-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  39
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  110
• 氢给体数：
  2
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  tert-butyl 4-{3-(aminocarbonyl)-4-[(2,4-difluorophenyl)amino]-7-ethoxyquinolin-6-yl}-1,4-diazepane-1-carboxylate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 生成 6-(1,4-diazepan-1-yl)-4-[(2,4-difluorophenyl)amino]-7-ethoxyquinoline-3-carboxamide
  参考文献：
  名称：

  3-Amido-4-anilinoquinolines as CSF-1R kinase inhibitors 2: Optimization of the PK profile

  摘要：

  The optimization of compounds from the 3-amido-4-anilinoquinolines series of CSF-1R kinase inhibitors is described. The series has excellent activity and kinase selectivity. Excellent physical properties and rodent PK profiles were achieved through the introduction of cyclic amines at the quinoline 6-position. Compounds with good activity in a mouse PD model measuring inhibition of pCSF-1R were identified. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.12.044
• 作为产物：
  描述：

  ethyl 6-[4-(tert-butoxycarbonyl)-1,4-diazepan-1-yl]-4-[(2,4-difluorophenyl)amino]-7-ethoxyquinoline-3-carboxylate 在 sodium methylate 、 formamide 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 生成 tert-butyl 4-{3-(aminocarbonyl)-4-[(2,4-difluorophenyl)amino]-7-ethoxyquinolin-6-yl}-1,4-diazepane-1-carboxylate
  参考文献：
  名称：

  3-Amido-4-anilinoquinolines as CSF-1R kinase inhibitors 2: Optimization of the PK profile

  摘要：

  The optimization of compounds from the 3-amido-4-anilinoquinolines series of CSF-1R kinase inhibitors is described. The series has excellent activity and kinase selectivity. Excellent physical properties and rodent PK profiles were achieved through the introduction of cyclic amines at the quinoline 6-position. Compounds with good activity in a mouse PD model measuring inhibition of pCSF-1R were identified. (C) 2008 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2008.12.044

文献信息

• 3-Amido-4-anilinoquinolines as CSF-1R kinase inhibitors 2: Optimization of the PK profile
  作者：David A. Scott、Kirsten J. Bell、Cheryl T. Campbell、Donald J. Cook、Les A. Dakin、David J. Del Valle、Lisa Drew、Thomas W. Gero、Maureen M. Hattersley、Charles A. Omer、Boris Tyurin、Xiaolan Zheng

  DOI：10.1016/j.bmcl.2008.12.044

  日期：2009.2

  The optimization of compounds from the 3-amido-4-anilinoquinolines series of CSF-1R kinase inhibitors is described. The series has excellent activity and kinase selectivity. Excellent physical properties and rodent PK profiles were achieved through the introduction of cyclic amines at the quinoline 6-position. Compounds with good activity in a mouse PD model measuring inhibition of pCSF-1R were identified. (C) 2008 Elsevier Ltd. All rights reserved.