(3R)-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]butanoic acid | 512785-30-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 内酰胺类
• 英文名称: (3R)-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]butanoic acid
• CAS: 512785-30-7
• 化学式: C₃₃H₃₀F₃N₃O₆
• 分子量: 621.613
• InChiKey: KZWGUVMRIJLOEO-CRXCBIFTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  45
• 可旋转键数：
  10
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.27
• 拓扑面积：
  108
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  (3R)-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]butanoic acid 、 4-哌啶基哌啶 在 N-羟基-7-氮杂苯并三氮唑 、 盐酸-N-乙基-Nˊ-(3-二甲氨基丙基)碳二亚胺 作用下， 以 二氯甲烷 为溶剂， 生成 SRX251
  参考文献：
  名称：

  Azetidinones as vasopressin V1a antagonists

  摘要：

  The azetidinone LY307174 (1) was identified as a screening lead for the vasopressin V1a receptor (IC50 45 nM at the human V1a receptor) based on molecular similarity to ketoconazole (2), a known antagonist of the luteinizing hormone releasing hormone receptor. Structure-activity relationships for the series were explored to optimize receptor affinity and pharmacokinetic properties, resulting in compounds with K-i values < 1 nM and brain levels after oral dosing similar to 100-fold higher than receptor affinities.[GRAPHICS](c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2006.12.031
• 作为产物：
  描述：

  N-benzyloxycarbonyl-D-aspartic acid γ-tert-butyl ester α-[N-methyl-N-(3-trifluoromethylbenzyl)]amide 在 palladium on activated charcoal 甲酸 、 氢气 、 magnesium sulfate 作用下， 以 甲醇 、 二氯甲烷 为溶剂， 反应 1.0h， 生成 (3R)-4-[methyl-[[3-(trifluoromethyl)phenyl]methyl]amino]-4-oxo-3-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]butanoic acid
  参考文献：
  名称：

  Azetidinones as vasopressin V1a antagonists

  摘要：

  The azetidinone LY307174 (1) was identified as a screening lead for the vasopressin V1a receptor (IC50 45 nM at the human V1a receptor) based on molecular similarity to ketoconazole (2), a known antagonist of the luteinizing hormone releasing hormone receptor. Structure-activity relationships for the series were explored to optimize receptor affinity and pharmacokinetic properties, resulting in compounds with K-i values < 1 nM and brain levels after oral dosing similar to 100-fold higher than receptor affinities.[GRAPHICS](c) 2006 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2006.12.031

文献信息

• METHODS FOR TREATING POST TRAUMATIC STRESS DISORDER
  申请人：Brownstein Michael J.

  公开号：US20130109666A1

  公开（公告）日：2013-05-02

  Compounds and compositions are described herein for treating post traumatic stress disorder.

  本文描述了用于治疗创伤后应激障碍的化合物和组合物。
• COMPOUNDS FOR USE IN THE TREATMENT OF INTERMITTENT EXPLOSIVE DISORDER
  申请人：Azevan Pharmaceuticals, Inc.

  公开号：EP3351104B1

  公开（公告）日：2020-12-09
• COMPOSITIONS AND METHODS FOR TREATING NEURODEGENERATIVE DISEASES
  申请人：Azevan Pharmaceuticals, Inc.

  公开号：US20170174670A1

  公开（公告）日：2017-06-22

  Compounds, and compositions, methods, and uses thereof, are described herein for treating neurodegenerative diseases and disorders. In particular, vasopressin receptor modulators, and compositions, methods and uses thereof, are described herein for treating neuropsychiatric aspects of neurodegenerative diseases such as Huntington's Disease, Parkinson's Disease, and Alzheimer's Disease.
• US9376424B2
  申请人：——

  公开号：US9376424B2

  公开（公告）日：2016-06-28
• US9802925B2
  申请人：——

  公开号：US9802925B2

  公开（公告）日：2017-10-31