4-(aminomethyl)-N-(3-chloro-1H-indol-7-yl)benzenesulfonamide | 872543-17-4

• 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: 4-(aminomethyl)-N-(3-chloro-1H-indol-7-yl)benzenesulfonamide
• 英文别名: 4-(Aminomethyl)-N-(3-chloro-1H-indol-7-yl)benzene-1-sulfonamide
• CAS: 872543-17-4
• 化学式: C₁₅H₁₄ClN₃O₂S
• 分子量: 335.814
• InChiKey: YBRYJNRDNCRQSE-UHFFFAOYSA-N

物化性质

• 沸点：
  578.9±60.0 °C(Predicted)
• 密度：
  1.506±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  2.1
• 重原子数：
  22
• 可旋转键数：
  4
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.07
• 拓扑面积：
  96.4
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-(aminomethyl)-N-(3-chloro-1H-indol-7-yl)benzenesulfonamide 在 N,N-二异丙基乙胺 、 三氟乙酸 、 N-[(dimethylamino)-3-oxo-1H-1,2,3-triazolo[4,5-b]pyridin-1-yl-methylene]-N-methylmethanaminium hexafluorophosphate 作用下， 以 二氯甲烷 、 N,N-二甲基甲酰胺 为溶剂， 反应 4.0h， 生成 2-amino-N-([4-[(3-chloro-1H-indol-7-yl)sulfamoyl]phenyl]methyl)acetamide
  参考文献：
  名称：

  [EN] COMPOUNDS AND USES THEREOF
  [FR] COMPOSÉS ET LEURS UTILISATIONS

  摘要：

  本公开内容涉及用于治疗BAF复合物相关疾病的化合物。

  公开号：

  WO2021207291A1
• 作为产物：
  描述：

  7-硝基吲哚 在 吡啶 、 盐酸 、 N-氯代丁二酰亚胺 、 ammonium acetate 、 氯化铵 作用下， 以 四氢呋喃 、 乙醇 、 水 、 乙酸乙酯 、 异丙醇 为溶剂， 反应 15.25h， 生成 4-(aminomethyl)-N-(3-chloro-1H-indol-7-yl)benzenesulfonamide
  参考文献：
  名称：

  [EN] COMPOUNDS AND USES THEREOF
  [FR] COMPOSÉS ET LEURS UTILISATIONS

  摘要：

  本公开内容涉及用于治疗BAF复合物相关疾病的化合物。

  公开号：

  WO2021207291A1

文献信息

• [EN] CHROMEN-4-ONE DERIVATIVES, SUCH AS E.G. FLAVONES, FOR USE AS CK2 INHIBITORS FOR THE TREATMENT OF NEUROINFLAMMATION<br/>[FR] DÉRIVÉS DE CHROMÈN-4-ONE, TELS QUE PAR EXEMPLE DES FLAVONES, DESTINÉS À ÊTRE UTILISÉS EN TANT QU'INHIBITEURS DE CK2 POUR LE TRAITEMENT DE LA NEURO-INFLAMMATION
  申请人：SALK INST FOR BIOLOGICAL STUDI

  公开号：WO2021236578A1

  公开（公告）日：2021-11-25

  Chromen-4-one derivatives, such as e.g. flavone derivatives and pharmaceutical compositions thereof are disclosed. In some instances, the compounds have increased aqueous solubility, bioavailability, and ability to cross the blood-brain-barrier. The compounds may be used to inhibit casein kinase 2 (CK2) activity and/or to treat diseases and conditions mediated at least in part by CK2 enzyme, such as e.g. inflammation, in particular neuroinflammation, or other diseases, such as e.g. cancer, cardiac hypertrophy, cystic fibrosis, a neurodegenerative disease, bipolar disorder, depression, a viral infection, obesity, diabetes mellitus, atherosclerosis, epilepsy, or any combination thereof.

  Chromen-4-one衍生物，例如黄酮衍生物及其药物组合物已被披露。在某些情况下，这些化合物具有增加的水溶性、生物利用度和穿透血脑屏障的能力。这些化合物可用于抑制酪蛋白激酶2（CK2）的活性和/或治疗至少部分由CK2酶介导的疾病和症状，例如炎症，尤其是神经炎症，或其他疾病，如癌症、心肌肥大、囊性纤维化、神经退行性疾病、躁郁症、抑郁症、病毒感染、肥胖症、糖尿病、动脉粥样硬化、癫痫或任何这些疾病的组合。
• METHOD OF ANALYZING PROTEIN STRUCTURAL AFFINITY RELATIONSHIP
  申请人：Eisai R&D Management Co., Ltd.

  公开号：EP1783496A1

  公开（公告）日：2007-05-09

  A method for analyzing a structural affinity relationship between plural kinds of proteins and a compound, comprising the steps of (a) using a compound-immobilized carrier to purify plural kinds of proteins bound to the compound on the carrier, from a group of isotope-labeled proteins; (b) using a compound-immobilized carrier to purify plural kinds of proteins bound to the compound on the carrier, from a group of proteins brought into contact with a compound beforehand; (c) mixing the proteins obtained in step (a) and step (b); (d) analyzing the mixture obtained in step (c) with mass spectrometry; (e) identifying each of plural kinds of proteins based on information obtained by the mass spectrometry; and (f) obtaining an intensity ratio between a labeled peak and a non-labeled peak of each protein, thereby quantitating an affinity ratio of the compound to each protein.

  一种分析多种蛋白质与化合物之间结构亲和力关系的方法，包括以下步骤 (a) 使用化合物固定载体，从一组同位素标记的蛋白质中纯化出载体上与化合物结合的多种蛋白质； (b) 使用化合物固定载体，从一组事先与化合物接触的蛋白质中纯化出载体上与化合物结合的多种蛋白质；(c) 混合在步骤(a)和步骤(b)中获得的蛋白质； (d) 用质谱分析在步骤(c)中获得的混合物； (e) 根据质谱分析获得的信息，识别多种蛋白质中的每一种；以及 (f) 获得每种蛋白质的标记峰和非标记峰之间的强度比，从而量化化合物与每种蛋白质的亲和力比。
• Iterative Design and Optimization of Initially Inactive Proteolysis Targeting Chimeras (PROTACs) Identify VZ185 as a Potent, Fast, and Selective von Hippel–Lindau (VHL) Based Dual Degrader Probe of BRD9 and BRD7
  作者：Vittoria Zoppi、Scott J. Hughes、Chiara Maniaci、Andrea Testa、Teresa Gmaschitz、Corinna Wieshofer、Manfred Koegl、Kristin M. Riching、Danette L. Daniels、Andrea Spallarossa、Alessio Ciulli

  DOI：10.1021/acs.jmedchem.8b01413

  日期：2019.1.24

  Developing PROTACs to redirect the ubiquitination activity of E3 ligases and potently degrade a target protein within cells can be a lengthy and unpredictable process, and it remains unclear whether any combination of E3 and target might be productive for degradation. We describe a probe-quality degrader for a ligase-target pair deemed unsuitable: the von Hippel-Lindau (VHL) and BRD9, a bromodomain-containing subunit of the SWI/SNF chromatin remodeling complex BAF. VHL-based degraders could be optimized from suboptimal compounds in two rounds by systematically varying conjugation patterns and linkers and monitoring cellular degradation activities, kinetic profiles, and ubiquitination, as well as ternary complex formation thermodynamics. The emerged structure-activity relationships guided the discovery of VZ185, a potent, fast, and selective degrader of BRD9 and of its close homolog BRD7. Our findings qualify a new chemical tool for BRD7/9 knockdown and provide a roadmap for PROTAC development against seemingly incompatible target-ligase combinations.
• Method of Analyzing Protein Structure Affinity Relationship
  申请人：Oda Yoshiya

  公开号：US20080057592A1

  公开（公告）日：2008-03-06

  A method for analyzing a structural affinity relationship between plural kinds of proteins and a compound, comprising the steps of (a) using a compound-immobilized carrier to purify plural kinds of proteins bound to the compound on the carrier, from a group of isotope-labeled proteins; (b) using a compound-immobilized carrier to purify plural kinds of proteins bound to the compound on the carrier, from a group of proteins brought into contact with a compound beforehand; (c) mixing the proteins obtained in step (a) and step (b); (d) analyzing the mixture obtained in step (c) with mass spectrometry; (e) identifying each of plural kinds of proteins based on information obtained by the mass spectrometry; and (f) obtaining an intensity ratio between a labeled peak and a non-labeled peak of each protein, thereby quantitating an affinity ratio of the compound to each protein.
• Method for analysis of compound-binding ability of protein
  申请人：Oda Yoshiya

  公开号：US20090148960A1

  公开（公告）日：2009-06-11

  The present invention provides a method for analyzing a binding ability of protein to a compound, comprising the steps of (a) fractionating a first group of isotope-labeled proteins into plural fractions using a carrier having the compound immobilized thereon; (b) fractionating a second group of proteins into one or plural fractions using a carrier having the compound immobilized thereon; (c) adding a certain amount of the one fraction obtained in step (b), or a certain amount of a mixture of all the fractions or a mixture of plural contiguous fractions among the fractions obtained in step (b), to each of the fractions obtained in step (a); (d) analyzing the fractions obtained in step (c) with mass spectrometry; and (e) based on the mass spectrometry information, obtaining, regarding each fraction, an intensity ratio between a peak derived from a protein in the fraction obtained in step (a) and a peak derived from a protein in the fraction obtained in step (b), and comparing degrees of the binding ability of the plural kinds of proteins to the compound.