N-(3-(trifluoromethyl)benzyl)-3-oxo-2-((3S,4R)-2-oxo-3-((S)-2-oxo-4-phenyloxazolidin-3-yl)-4-((E)-styryl)azetidin-1-yl)-3-(4-(piperidin-1-yl)piperidin-1-yl)propanamide | 512784-11-1

• 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: N-(3-(trifluoromethyl)benzyl)-3-oxo-2-((3S,4R)-2-oxo-3-((S)-2-oxo-4-phenyloxazolidin-3-yl)-4-((E)-styryl)azetidin-1-yl)-3-(4-(piperidin-1-yl)piperidin-1-yl)propanamide
• 英文别名: 3-oxo-2-[(3S,4R)-2-oxo-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-4-[(E)-2-phenylethenyl]azetidin-1-yl]-3-(4-piperidin-1-ylpiperidin-1-yl)-N-[[3-(trifluoromethyl)phenyl]methyl]propanamide
• CAS: 512784-11-1
• 化学式: C₄₁H₄₄F₃N₅O₅
• 分子量: 743.826
• InChiKey: DJYQLAOOBVDRBM-MPZMDCQJSA-N

物化性质

• 沸点：
  942.4±65.0 °C(Predicted)
• 密度：
  1.354±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.8
• 重原子数：
  54
• 可旋转键数：
  10
• 环数：
  7.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  103
• 氢给体数：
  1
• 氢受体数：
  9

反应信息

• 作为反应物：
  描述：

  N-(3-(trifluoromethyl)benzyl)-3-oxo-2-((3S,4R)-2-oxo-3-((S)-2-oxo-4-phenyloxazolidin-3-yl)-4-((E)-styryl)azetidin-1-yl)-3-(4-(piperidin-1-yl)piperidin-1-yl)propanamide 、 碘甲烷 在 sodium hydride 作用下， 以 四氢呋喃 为溶剂， 以55%的产率得到(2RS)-[4-(piperidinyl)piperidinylcarbonyl]-2-methyl-2-[3(S)-(4(S)-phenyloxazolidin-2-on-3-yl)-4(R)-(2-styryl)azetidin-2-on-1-yl]acetic acid N-(3-trifluoromethylbenzyl)amide
  参考文献：
  名称：

  WO2007/109615

  摘要：

  公开号：
• 作为产物：
  描述：

  2-(4(S)-phenyloxazolidin-2-on-3-yl)acetyl chloride 在 甲酸 、 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 、 lithium hexamethyldisilazane 作用下， 以 四氢呋喃 、 二氯甲烷 为溶剂， 反应 1.0h， 生成 N-(3-(trifluoromethyl)benzyl)-3-oxo-2-((3S,4R)-2-oxo-3-((S)-2-oxo-4-phenyloxazolidin-3-yl)-4-((E)-styryl)azetidin-1-yl)-3-(4-(piperidin-1-yl)piperidin-1-yl)propanamide
  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：Azevan Pharmaceuticals, Inc.

  公开号：US10953001B2

  公开（公告）日：2021-03-23

  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。
• Compositions and methods for treating neurodegenerative diseases
  申请人：Azevan Pharmaceuticals, Inc.

  公开号：US11319306B2

  公开（公告）日：2022-05-03

  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.

  本文描述了用于治疗神经退行性疾病和失调的化合物及其组合物、方法和用途。特别是，本文描述了血管加压素受体调节剂及其组合物、方法和用途，用于治疗亨廷顿氏病、帕金森氏病和阿尔茨海默氏症等神经退行性疾病的神经精神方面。
• WO2006/102283
  申请人：——

  公开号：——

  公开（公告）日：——
• METHODS FOR TREATING POST TRAUMATIC STRESS DISORDER
  申请人：Azevan Pharmaceuticals, Inc.

  公开号：US20190099410A1

  公开（公告）日：2019-04-04

  Compounds and compositions are described herein for treating post traumatic stress disorder.
• COMPOSITIONS AND METHODS FOR TREATING NEURODEGENERATIVE DISEASES
  申请人：Azevan Pharmaceuticals, Inc.

  公开号：US20200102294A1

  公开（公告）日：2020-04-02

  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.