QF3508B | 924897-99-4

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 二氮杂萘
• 英文名称: QF3508B
• 英文别名: 7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-7,8-dihydro-6H-quinazolin-5-one
• CAS: 924897-99-4
• 化学式: C₂₁H₂₁FN₄O₂
• 分子量: 380.422
• InChiKey: ZOGCPCPBHXLAHX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  28
• 可旋转键数：
  3
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.43
• 拓扑面积：
  72.1
• 氢给体数：
  0
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  (5-oxo-5,6,7,8-tetrahydroquinazolin-7-yl)methyl 4-methylbenzenesulfonate 、 6-氟-3-(哌啶-4-基)苯并[D]异恶唑 以 苯 为溶剂， 生成 QF3508B
  参考文献：
  名称：

  Synthesis and binding affinity of potential atypical antipsychotics with the tetrahydroquinazolinone motif

  摘要：

  A series of 8 new tetrahydroquinazolinone derivatives was synthesized and evaluated for binding affinity to D-2 and 5-HT2A human receptors; in addition, some properties related to blood-brain barrier penetration were calculated. From the results of these assays, three compounds were selected for further binding tests on D-1, D-3, and 5-HT2C human receptors, which are thought to be involved in schizophrenia. From these data, compound 19b emerged as the most promising candidate based on its good binding affinities for D-1, D-2, and D-3 receptors, high affinity for 5-HT2A, low affinity for 5-HT2C receptors, and a Meltzer's ratio characteristic of an atypical antipsychotic profile. (C) 2009 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2009.09.041

文献信息

• Synthesis and binding affinity of potential atypical antipsychotics with the tetrahydroquinazolinone motif
  作者：Laura Carro、Enrique Raviña、Eduardo Domínguez、José Brea、María I. Loza、Christian F. Masaguer

  DOI：10.1016/j.bmcl.2009.09.041

  日期：2009.11

  A series of 8 new tetrahydroquinazolinone derivatives was synthesized and evaluated for binding affinity to D-2 and 5-HT2A human receptors; in addition, some properties related to blood-brain barrier penetration were calculated. From the results of these assays, three compounds were selected for further binding tests on D-1, D-3, and 5-HT2C human receptors, which are thought to be involved in schizophrenia. From these data, compound 19b emerged as the most promising candidate based on its good binding affinities for D-1, D-2, and D-3 receptors, high affinity for 5-HT2A, low affinity for 5-HT2C receptors, and a Meltzer's ratio characteristic of an atypical antipsychotic profile. (C) 2009 Elsevier Ltd. All rights reserved.