methyl 4-(1-(2-(4-(2-(4-chloro-1H-pyrazol-1-yl)ethylamino)-2-oxo-1,2-dihydropyridin-3-yl)-4-methyl-1H-benzo[d]imidazol-6-yl)piperidin-4-yl)piperazine-1-carboxylate | 1221182-17-7

• 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: methyl 4-(1-(2-(4-(2-(4-chloro-1H-pyrazol-1-yl)ethylamino)-2-oxo-1,2-dihydropyridin-3-yl)-4-methyl-1H-benzo[d]imidazol-6-yl)piperidin-4-yl)piperazine-1-carboxylate
• 英文别名: methyl 4-[1-[2-[4-[2-(4-chloropyrazol-1-yl)ethylamino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]piperidin-4-yl]piperazine-1-carboxylate
• CAS: 1221182-17-7
• 化学式: C₂₉H₃₆ClN₉O₃
• 分子量: 594.116
• InChiKey: KBLBAKODFLPDCF-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.5
• 重原子数：
  42
• 可旋转键数：
  8
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.45
• 拓扑面积：
  124
• 氢给体数：
  3
• 氢受体数：
  8

反应信息

• 作为产物：
  描述：

  、 氯甲酸甲酯 在 N,N-二异丙基乙胺 作用下， 以 甲醇 为溶剂， 以80%的产率得到methyl 4-(1-(2-(4-(2-(4-chloro-1H-pyrazol-1-yl)ethylamino)-2-oxo-1,2-dihydropyridin-3-yl)-4-methyl-1H-benzo[d]imidazol-6-yl)piperidin-4-yl)piperazine-1-carboxylate
  参考文献：
  名称：

  SAR of PXR transactivation in benzimidazole-based IGF-1R kinase inhibitors

  摘要：

  The SAR of PXR transactivation by 3-(benzimidazol-2-yl)-pyridine-2-one based ATP competitive inhibitors of Insulin-like Growth Factor 1 Receptor kinase (IGF-1R) is discussed. Compounds without PXR transactivation, with in vivo antitumor activity, reduced protein binding and improved oral exposure are presented. (C) 2010 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2010.01.087

文献信息

• SAR of PXR transactivation in benzimidazole-based IGF-1R kinase inhibitors
  作者：Kurt Zimmermann、Mark D. Wittman、Mark G. Saulnier、Upender Velaparthi、Xiaopeng Sang、David B. Frennesson、Charles Struzynski、Steven P. Seitz、Liqi He、Joan M. Carboni、Aixin Li、Ann F. Greer、Marco Gottardis、Ricardo M. Attar、Zheng Yang、Praveen Balimane、Lorell N. Discenza、Francis Y. Lee、Michael Sinz、Sean Kim、Dolatrai Vyas

  DOI：10.1016/j.bmcl.2010.01.087

  日期：2010.3

  The SAR of PXR transactivation by 3-(benzimidazol-2-yl)-pyridine-2-one based ATP competitive inhibitors of Insulin-like Growth Factor 1 Receptor kinase (IGF-1R) is discussed. Compounds without PXR transactivation, with in vivo antitumor activity, reduced protein binding and improved oral exposure are presented. (C) 2010 Elsevier Ltd. All rights reserved.