(R)-2-amino-3-(2,4-dichloro-phenyl)-1-(1,3-dihydro-isoindol-2-yl)-propan-1-one | 932718-22-4

• 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-3-(2,4-dichloro-phenyl)-1-(1,3-dihydro-isoindol-2-yl)-propan-1-one
• 英文别名: (2r)-2-Amino-3-(2,4-Dichlorophenyl)-1-(1,3-Dihydro-2h-Isoindol-2-Yl)propan-1-One；(2R)-2-amino-3-(2,4-dichlorophenyl)-1-(1,3-dihydroisoindol-2-yl)propan-1-one
• CAS: 932718-22-4
• 化学式: C₁₇H₁₆Cl₂N₂O
• 分子量: 335.233
• InChiKey: JFWNERIMAUEHNN-MRXNPFEDSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  22
• 可旋转键数：
  3
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.24
• 拓扑面积：
  46.3
• 氢给体数：
  1
• 氢受体数：
  2

反应信息

• 作为产物：
  描述：

  在 盐酸 作用下， 以 乙醚 为溶剂， 反应 4.0h， 生成 (R)-2-amino-3-(2,4-dichloro-phenyl)-1-(1,3-dihydro-isoindol-2-yl)-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

• Carboxyamine Compounds and Methods of Use Thereof
  申请人：Dobler Markus Rolf

  公开号：US20080255149A1

  公开（公告）日：2008-10-16

  The invention relates to the use of carboxyamine compounds and salts thereof in the treatment of HDAC dependent diseases and for the manufacture of pharmaceutical preparations for the treatment of said diseases.

  本发明涉及使用羧酰胺化合物及其盐来治疗依赖HDAC的疾病，并用于制造治疗该类疾病的药物制剂。
• CARBOXYAMINE COMPOUNDS AND THEIR USE IN THE TREATMENT OF HDAC DEPENDENT DISEASES
  申请人：NOVARTIS AG

  公开号：EP1996550A2

  公开（公告）日：2008-12-03
• STRUCTURE-BASED MODELING AND TARGET-SELECTIVITY PREDICTION
  申请人：EPIGENETX, LLC

  公开号：US20160378912A1

  公开（公告）日：2016-12-29

  The present invention provides, inter alia, methods, models, and systems for selecting an effector having specificity for a target molecule. The methods and systems of the present invention involve several steps, including compiling a database containing structural data for a library of molecules and a population of ligands and activity data, establishing structure-based equivalence of sequence elements in the library of molecules, determining likely spatial orientations of population ligands in library molecules, calculating interaction energies for each ligand-molecule pair, generating statistical models that are predictive of sequence elements likely to contribute to a differential effect of ligands on molecules, selecting an effector that is likely to have a desired specificity for the target molecule, experimentally determining activity data for effector-library molecule pairs, and at least once repeating the steps listed above wherein the effector is a member of the population of ligands.
• [EN] CARBOXYAMINE COMPOUNDS AND METHODS OF USE THEREOF<br/>[FR] COMPOSES DE CARBOXYAMINE ET LEURS METHODES D'UTILISATION
  申请人：NOVARTIS AG

  公开号：WO2007038459A2

  公开（公告）日：2007-04-05

  [EN] The invention relates to the use of carboxyamine compounds and salts thereof in the treatment of HDAC dependent diseases and for the manufacture of pharmaceutical preparations for the treatment of said diseases.
  [FR] L'invention porte sur des composés de carboxyamine et leurs sels s'utilisant pour le traitement de maladies dépendant du HDAC, et pour la fabrication de préparations pharmaceutiques utilisées pour traiter lesdites maladies.
• [EN] STRUCTURE-BASED MODELING AND TARGET-SELECTIVITY PREDICTION<br/>[FR] MODÉLISATION BASÉE SUR LA STRUCTURE ET PRÉDICTION DE SÉLECTIVITÉ CIBLE
  申请人：EPIGENETX LLC

  公开号：WO2015002860A1

  公开（公告）日：2015-01-08

  The present invention provides, inter alia, methods, models, and systems for selecting an effector having specificity for a target molecule. The methods and systems of the present invention involve several steps, including compiling a database containing structural data for a library of molecules and a population of ligands and activity data, establishing structure-based equivalence of sequence elements in the library of molecules, determining likely spatial orientations of population ligands in library molecules, calculating interaction energies for each ligand-molecule pair, generating statistical models that are predictive of sequence elements likely to contribute to a differential effect of ligands on molecules, selecting an effector that is likely to have a desired specificity for the target molecule, experimentally determining activity data for effector-library molecule pairs, and at least once repeating the steps listed above wherein the effector is a member of the population of ligands.