tert-butyl N-[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamate | 361385-59-3

• 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: tert-butyl N-[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamate
• CAS: 361385-59-3
• 化学式: C₂₄H₃₀N₂O₃
• 分子量: 394.514
• InChiKey: DFOWIZTYHJFQCF-NRFANRHFSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.5
• 重原子数：
  29
• 可旋转键数：
  6
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.42
• 拓扑面积：
  58.6
• 氢给体数：
  1
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  tert-butyl N-[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamate 在 三氟乙酸 作用下， 以 二氯甲烷 为溶剂， 反应 2.0h， 生成 (2S)-amino-1-[[(1,1'-biphenyl)-4-yl]methyl]hexahydro-2H-azepin-2-one
  参考文献：
  名称：

  Discovery of highly potent Src SH2 binders: Structure–activity studies and X-ray structures

  摘要：

  Optimization of the hydrophobic moiety of caprolactam/thiazepinone based compounds led to the identification of potent Src SH2 binders in two different series incorporating a phosphotyrosine group (RU 81843) or a phosphobenzoic group (RU 79181). The X-ray co-structures with the Src SH2 domain revealed different binding modes for RU 81843 and RU 79181, and an excellent fit between RU81843 and the Src SH2 protein thus explaining its high potency (9 nM, 15-fold more potent than pYEE1 reference peptide). (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00139-7
• 作为产物：
  描述：

  4-溴甲基联苯 、 L-(-)-3-N-Boc-氨基-2-氮杂丙酮 在 氢氧化钾 、 四丁基碘化铵 作用下， 以 四氢呋喃 为溶剂， 生成 tert-butyl N-[(3S)-2-oxo-1-[(4-phenylphenyl)methyl]azepan-3-yl]carbamate
  参考文献：
  名称：

  Discovery of highly potent Src SH2 binders: Structure–activity studies and X-ray structures

  摘要：

  Optimization of the hydrophobic moiety of caprolactam/thiazepinone based compounds led to the identification of potent Src SH2 binders in two different series incorporating a phosphotyrosine group (RU 81843) or a phosphobenzoic group (RU 79181). The X-ray co-structures with the Src SH2 domain revealed different binding modes for RU 81843 and RU 79181, and an excellent fit between RU81843 and the Src SH2 protein thus explaining its high potency (9 nM, 15-fold more potent than pYEE1 reference peptide). (C) 2002 Elsevier Science Ltd. All rights reserved.

  DOI：

  10.1016/s0960-894x(02)00139-7

文献信息

• 2-ALKOXY-3,4,5-TRIHYDROXY-ALKYLAMIDES, PREPARATION THEREOF, COMPOSITIONS CONTAINING THEM AND USE THEREOF
  申请人：ZHANG Jidong

  公开号：US20070244087A1

  公开（公告）日：2007-10-18

  The invention relates particularly to 2-alkoxy-3,4,5-trihydroxy-alkylamides, preparation thereof, compositions containing them and use thereof as a medicament, particularly as anti-cancer agents.

  该发明特别涉及2-烷氧基-3,4,5-三羟基-烷酰胺，其制备方法，含有它们的组合物以及将其用作药物，特别是作为抗癌剂的用途。
• US7550453B2
  申请人：——

  公开号：US7550453B2

  公开（公告）日：2009-06-23
• Discovery of highly potent Src SH2 binders: Structure–activity studies and X-ray structures
  作者：Pierre Deprez、Isabelle Baholet、Stéphane Burlet、Gudrun Lange、Remi Amengual、Bernard Schoot、Annie Vermond、Eliane Mandine、Dominique Lesuisse

  DOI：10.1016/s0960-894x(02)00139-7

  日期：2002.5

  Optimization of the hydrophobic moiety of caprolactam/thiazepinone based compounds led to the identification of potent Src SH2 binders in two different series incorporating a phosphotyrosine group (RU 81843) or a phosphobenzoic group (RU 79181). The X-ray co-structures with the Src SH2 domain revealed different binding modes for RU 81843 and RU 79181, and an excellent fit between RU81843 and the Src SH2 protein thus explaining its high potency (9 nM, 15-fold more potent than pYEE1 reference peptide). (C) 2002 Elsevier Science Ltd. All rights reserved.