N-[4-azepan-1-yl-2-(trifluoromethyl)benzyl]-N'-1H-indazol-4-ylurea

• 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: N-[4-azepan-1-yl-2-(trifluoromethyl)benzyl]-N'-1H-indazol-4-ylurea
• 英文别名: 1-{[4-(azepan-1-yl)-2-(trifluoromethyl)phenyl]methyl}-3-1H-indazol-4-ylurea；1-[[4-(azepan-1-yl)-2-(trifluoromethyl)phenyl]methyl]-3-(1H-indazol-4-yl)urea
• 化学式: C₂₂H₂₄F₃N₅O
• 分子量: 431.461
• InChiKey: LWRBKRYFALJNHP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.3
• 重原子数：
  31
• 可旋转键数：
  4
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.36
• 拓扑面积：
  73
• 氢给体数：
  3
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  4-氟-2-(三氟甲基)苯甲腈 在 sodium hydroxide 、 lithium aluminium tetrahydride 作用下， 以 四氢呋喃 、 甲醇 、 乙醚 、 二甲基亚砜 为溶剂， 生成 N-[4-azepan-1-yl-2-(trifluoromethyl)benzyl]-N'-1H-indazol-4-ylurea
  参考文献：
  名称：

  In Vitro Structure−Activity Relationship and In Vivo Characterization of 1-(Aryl)-3-(4-(amino)benzyl)urea Transient Receptor Potential Vanilloid 1 Antagonists

  摘要：

  The synthesis and structure-activity relationship of 1-(aryl)-3-(4-(amino)benzyl)urea transient receptor potential vanilloid 1 (TRPV1) antagonists are described. A variety of cyclic amine substituents are well tolerated at the 4-position of the benzyl group on compounds containing either an isoquinoline or indazole heterocyclic core. These compounds are potent antagonists of capsaicin activation of the TRPV1 receptor in vitro. Analogues, such as compound 45, have been identified that have good in vivo activity in animal models of pain. Further optimization of 45 resulted in compound 58 with substantially improved microsome stability and oral bioavailability, as well as in vivo activity.

  DOI：

  10.1021/jm070276i

文献信息

• Fused azabicyclic compounds that inhibit vanilloid receptor subtype 1 (VR1) receptor
  申请人：——

  公开号：US20040157849A1

  公开（公告）日：2004-08-12

  Compounds of formula (I) 1 are novel VR1 antagonists that are useful in treating pain, inflammatory thermal hyperalgesia, urinary incontinence and bladder overactivity.

  式（I）的化合物是新颖的VR1拮抗剂，可用于治疗疼痛、炎症性热性过敏、尿失禁和膀胱过度活动。
• FUSED AZABICYCLIC COMPOUNDS THAT INHIBIT VANILLOID RECEPTOR SUBTYPE 1 (VR1) RECEPTOR
  申请人：ABBOTT LABORATORIES

  公开号：EP1660455B1

  公开（公告）日：2008-10-15
• US6933311B2
  申请人：——

  公开号：US6933311B2

  公开（公告）日：2005-08-23