(R)-2-amino-1-[4-(2,5-difluoro-benzoyl)-piperazin-1-yl]-3-(3-chloro-phenyl)-propan-1-one | 1318791-62-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (R)-2-amino-1-[4-(2,5-difluoro-benzoyl)-piperazin-1-yl]-3-(3-chloro-phenyl)-propan-1-one
• 英文别名: (2r)-2-Amino-3-(3-Chlorophenyl)-1-[4-(2,5-Difluorobenzoyl)piperazin-1-Yl]propan-1-One
• CAS: 1318791-62-6
• 化学式: C₂₀H₂₀ClF₂N₃O₂
• 分子量: 407.848
• InChiKey: NASCAWUSOSJBJH-GOSISDBHSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.6
• 重原子数：
  28
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  66.6
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  tert-Butyl (R)-(3-(3-chlorophenyl)-1-(4-(2,5-difluorobenzoyl)piperazin-1-yl)-1-oxopropan-2-yl)carbamate 在 盐酸 作用下， 以 1,4-二氧六环 、 二氯甲烷 为溶剂， 以85%的产率得到(R)-2-amino-1-[4-(2,5-difluoro-benzoyl)-piperazin-1-yl]-3-(3-chloro-phenyl)-propan-1-one
  参考文献：
  名称：

  Human HDAC isoform selectivity achieved via exploitation of the acetate release channel with structurally unique small molecule inhibitors

  摘要：

  Herein we report the discovery of a family of novel yet simple, amino-acid derived class I HDAC inhibitors that demonstrate isoform selectivity via access to the internal acetate release channel. Isoform selectivity criteria is discussed on the basis of X-ray crystallography and molecular modeling of these novel inhibitors bound to HDAC8, potentially revealing insights into the mechanism of enzymatic function through novel structural features revealed at the atomic level. (C) 2011 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmc.2011.06.030

文献信息

• COMPOUNDS, SUBSTRATES AND METHODS RELATED TO HISTONE DEACETYLASES
  申请人：The Broad Institute, Inc.

  公开号：US20180051314A1

  公开（公告）日：2018-02-22

  The invention relates to methods for the identification of compounds, peptides and proteins that can act as substrates for histone deacetylases. The invention further relates to compounds of Formula I: F 1 —X 1 -L 1 -X 2 —P 1 —X 3 -G 1 (Formula I) The invention relates to the treatment of diseases or disorders mediated by ARID1A (BAF250A).