1,5-Bis-(4-fluoro-phenyl)-3-[3-(2H-tetrazol-5-yl)-phenyl]-pentane-1,5-dione

• 分子结构分类: 有机化合物 - 木脂素、新木脂素和相关化合物
• 英文名称: 1,5-Bis-(4-fluoro-phenyl)-3-[3-(2H-tetrazol-5-yl)-phenyl]-pentane-1,5-dione
• 英文别名: 1,5-Bis-(4-fluorophenyl)-3-[3-(1H-tetrazol-5-yl)phenyl]-pentane-1,5-dione；1,5-bis(4-fluorophenyl)-3-[3-(2H-tetrazol-5-yl)phenyl]pentane-1,5-dione
• 化学式: C₂₄H₁₈F₂N₄O₂
• 分子量: 432.429
• InChiKey: QTQUVHUBEFJFDU-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4
• 重原子数：
  32
• 可旋转键数：
  8
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.12
• 拓扑面积：
  88.6
• 氢给体数：
  1
• 氢受体数：
  7

反应信息

• 作为产物：
  描述：

  4-氟苯乙酮 在 二乙基异丙基胺 、 叠氮基三甲基硅烷 、 triphenylmethylium hexachloroantimonate(V) 、 二正丁基氧化锡 作用下， 以 二氯甲烷 为溶剂， 生成 1,5-Bis-(4-fluoro-phenyl)-3-[3-(2H-tetrazol-5-yl)-phenyl]-pentane-1,5-dione
  参考文献：
  名称：

  Novel small molecule neurotensin antagonists: 3-(1,5-diaryl-1,5-dioxopentan-3-yl)benzoic acids

  摘要：

  Screening in a neurotensin (NT) receptor binding assay resulted in the discovery of compound 1 with NT receptor binding affinity of 450 nM. SAR studies that varied substituents on each aromatic ring and the linking 1,5-pentanedione chain lead to compound 39 with 42 nM affinity. The more potent compounds were shown to be NT antagonists by their ability to inhibit NT induced calcium mobilization in HT29 cells. (C) 1997 Elsevier Science Ltd.

  DOI：

  10.1016/s0960-894x(97)00067-x

文献信息

• Neurotensin antagonists
  申请人：Warner-Lambert Company

  公开号：US05430047A1

  公开（公告）日：1995-07-04

  Neurotensin antagonists are described, as well as methods for the preparation and pharmaceutical composition of same, which are useful as central nervous system agents and are particularly useful as antipsychotic agents and as agents to treat Parkinson's disease and gastrointestinal disorders.

  描述了神经肽拮抗剂，以及其制备和药物组合的方法，这些方法可作为中枢神经系统药物，并且特别适用于抗精神病药物、治疗帕金森病和胃肠道疾病的药物。
• US5430047A
  申请人：——

  公开号：US5430047A

  公开（公告）日：1995-07-04
• Novel small molecule neurotensin antagonists: 3-(1,5-diaryl-1,5-dioxopentan-3-yl)benzoic acids
  作者：S.J. Johnson、H.C. Akunne、T.G. Heffner、S.R. Kesten、T.A. Pugsley、L.D. Wise、D.J. Wustrow

  DOI：10.1016/s0960-894x(97)00067-x

  日期：1997.3

  Screening in a neurotensin (NT) receptor binding assay resulted in the discovery of compound 1 with NT receptor binding affinity of 450 nM. SAR studies that varied substituents on each aromatic ring and the linking 1,5-pentanedione chain lead to compound 39 with 42 nM affinity. The more potent compounds were shown to be NT antagonists by their ability to inhibit NT induced calcium mobilization in HT29 cells. (C) 1997 Elsevier Science Ltd.