(4-Amino-3-ethoxyphenyl)(4-(4-methylpiperazin-1-yl)piperidin-1-yl)methanone | 1521197-86-3

• 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-Amino-3-ethoxyphenyl)(4-(4-methylpiperazin-1-yl)piperidin-1-yl)methanone
• 英文别名: (4-amino-3-ethoxyphenyl)-[4-(4-methylpiperazin-1-yl)piperidin-1-yl]methanone
• CAS: 1521197-86-3
• 化学式: C₁₉H₃₀N₄O₂
• 分子量: 346.473
• InChiKey: UTLNLZLOPMMHMX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  25
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.63
• 拓扑面积：
  62
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  (4-Amino-3-ethoxyphenyl)(4-(4-methylpiperazin-1-yl)piperidin-1-yl)methanone 、 2-chloro-11-cyclopentyl-5-methylpyrimido[4,5-b][1,4]benzodiazepin-6-one 在 tris-(dibenzylideneacetone)dipalladium(0) 、 potassium carbonate 、 2-二环己基磷-2,4,6-三异丙基联苯 作用下， 以 叔丁醇 为溶剂， 生成 XMD17-109
  参考文献：
  名称：

  Structural determinants for ERK5 (MAPK7) and leucine rich repeat kinase 2 activities of benzo[e]pyrimido-[5,4-b]diazepine-6(11H)-ones

  摘要：

  The benzo[e]pyrimido-[5,4-b]diazepine-6(11H)-one core was discovered as a novel ERK5 (also known as MAPK7 and BMK1) inhibitor scaffold, previously. Further structure-activity relationship studies of this scaffold led to the discovery of ERK5-IN-1 (26) as the most selective and potent ERK5 inhibitor reported to date. 26 potently inhibits ERK5 biochemically with an IC50 of 0.162 +/- 0.006 mu M and in cells with a cellular EC50 for inhibiting epidermal growth factor induced ERK5 autophosphorylation of 0.09 +/- 0.03 W. Furthermore, 26 displays excellent selectivity over other kinases with a KINOMEscan selectivity score (S-10) of 0.007, and exhibits exceptional bioavailability (F%) of 90% in mice. 26 will serve as a valuable tool compound to investigate the ERK5 signaling pathway and as a starting point for developing an ERK5 directed therapeutic agent. (C) 2013 Elsevier Masson SAS. All rights reserved.

  DOI：

  10.1016/j.ejmech.2013.10.052

文献信息

• [EN] SUBSTITUTED QUINAZOLINE COMPOUND, AND PREPARATION METHOD THEREFOR, PHARMACEUTICAL COMPOSITION THEREOF, AND USE THEREOF<br/>[FR] COMPOSÉ QUINAZOLINE SUBSTITUÉ, SON PROCÉDÉ DE PRÉPARATION, COMPOSITION PHARMACEUTIQUE ASSOCIÉE ET SON UTILISATION<br/>[ZH] 取代喹唑啉类化合物、其制备方法、药物组合及应用
  申请人：HONGYUN BIOTECH CO LTD

  公开号：WO2021254464A1

  公开（公告）日：2021-12-23

  一种取代喹唑啉类化合物、其制备方法、药物组合及应用；具体地，涉及一类具有BRK和/或BTK激酶抑制活性的取代喹唑啉类化合物及其药学上可接受的盐或药学上可接受的溶剂合物，其制备方法、包含该化合物的药物组合物，以及这些化合物在制备用于预防或治疗与生物体内BRK、BTK激酶或二者相关疾病的药物中的用途。