6-[(S)-(4-hydroxy-3,5-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-1,3-benzodioxol-5-ol

• 分子结构分类: 有机化合物 - 苯类化合物 - 酚类
• 英文名称: 6-[(S)-(4-hydroxy-3,5-dimethoxyphenyl)-(pyridin-2-ylamino)methyl]-1,3-benzodioxol-5-ol
• 化学式: C₂₁H₂₀N₂O₆
• 分子量: 396.4
• InChiKey: OIDNTCANBLLREE-FQEVSTJZSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  29
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.19
• 拓扑面积：
  102
• 氢给体数：
  3
• 氢受体数：
  8

文献信息

• IDENTIFICATION AND USE OF SMALL MOLECULES TO MODULATE TRANSCRIPTION FACTOR FUNCTION AND TO TREAT TRANSCRIPTION FACTOR ASSOCIATED DISEASES
  申请人：Oettgen Peter

  公开号：US20110071142A1

  公开（公告）日：2011-03-24

  The present invention relates to methods of identifying small molecule candidate agents capable of modulating transcription factor function such that the function/expression of a target transcription factor and/or proteins downstream of this target protein comprises the screening of small molecule libraries using in silico high throughput docking for candidate small molecules/agents that are selectively identified for their ability to target and disrupt the transcription factor-DNA interface through unique transcription factor and/or DNA descriptors that are defined within a pharmacophore, and then testing/evaluating the candidate agents identified above through one or more in vitro assays for their ability to modulate transcription factor function including expression of this target protein and/or proteins that are downstream of the target transcription factor. The present invention also relates to various compounds described herein (e.g., a compound of Formula XI), their pharmaceutically acceptable salts and to methods of using said compounds as described herein.
• [EN] IDENTIFICATION AND USE OF SMALL MOLECULES TO MODULATE TRANSCRIPTION FACTOR FUNCTION AND TO TREAT TRANSCRIPTION FACTOR ASSOCIATED DISEASES<br/>[FR] IDENTIFICATION ET UTILISATION DE PETITES MOLÉCULES VISANT À MODULER LE FONCTIONNEMENT DES FACTEURS DE TRANSCRIPTION ET À TRAITER LES MALADIES ASSOCIÉES AUX FACTEURS DE TRANSCRIPTION
  申请人：BETH ISRAEL HOSPITAL

  公开号：WO2011014299A2

  公开（公告）日：2011-02-03

  The present invention relates to methods of identifying small molecule candidate agents capable of modulating transcription factor function such that the function/expression of a target transcription factor and/or proteins downstream of this target protein comprises the screening of small molecule libraries using in silico high throughput docking for candidate small molecules/agents that are selectively identified for their ability to target and disrupt the transcription factor-DNA interface through unique transcription factor and/or DNA descriptors that are defined within a pharmacophore, and then testing/evaluating the candidate agents identified above through one or more in vitro assays for their ability to modulate transcription factor function including expression of this target protein and/or proteins that are downstream of the target transcription factor. The present invention also relates to various compounds described herein (e.g., a compound of Formula XI), their pharmaceutically acceptable salts and to methods of using said compounds as described herein.