2-[(1S,2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)tetrahydropyran-2-yl]oxy-4-formyl-4-hydroxy-5-methyl-tetrahydrofuran-2-yl]oxy-5-guanidino-3,4,6-trihydroxy-cyclohexyl]guanidine

• 分子结构分类: 有机化合物 - 有机氧化合物
• 英文名称: 2-[(1S,2R,3R,4S,5R,6R)-2-[(2S,3S,4S,5R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)tetrahydropyran-2-yl]oxy-4-formyl-4-hydroxy-5-methyl-tetrahydrofuran-2-yl]oxy-5-guanidino-3,4,6-trihydroxy-cyclohexyl]guanidine
• 英文别名: 2-[(1R,2R,3S,4R,5R,6S)-3-(diaminomethylideneamino)-4-[(2S,3S,4S,5R)-3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-(methylamino)oxan-2-yl]oxy-4-formyl-4-hydroxy-5-methyloxolan-2-yl]oxy-2,5,6-trihydroxycyclohexyl]guanidine
• 化学式: C₂₁H₃₉N₇O₁₂
• 分子量: 581.6
• InChiKey: UCSJYZPVAKXKNQ-APUVXCOVSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -8
• 重原子数：
  40
• 可旋转键数：
  9
• 环数：
  3.0
• sp3杂化的碳原子比例：
  0.86
• 拓扑面积：
  336
• 氢给体数：
  12
• 氢受体数：
  15

文献信息

• COMPLEX AND STRUCTURALLY DIVERSE COMPOUNDS
  申请人：The Board of Trustees of the University of Illinois

  公开号：US20150274638A1

  公开（公告）日：2015-10-01

  The invention provides a novel, general, and facile strategy for the creation of small molecules with high structural and stereochemical complexity. Aspects of the methods include ring system distortion reactions that are systematically applied to rapidly convert readily available natural products to structurally complex compounds with diverse molecular architectures. Through evaluation of chemical properties including fraction of sp 3 carbons, ClogP, and the number of stereogenic centers, these compounds are shown to be significantly more complex and diverse than those in standard screening collections. This approach is demonstrated with natural products (gibberellic acid, adrenosterone, and quinine) from three different structural classes, and methods are described for the application of this strategy to any suitable natural product.

  这项发明提供了一种新颖、通用且简便的策略，用于创造具有高结构和立体化学复杂性的小分子。该方法的方面包括系统地应用于快速将易得的天然产物转化为具有多样分子结构的结构复杂化合物的环系统失真反应。通过评估化学性质，包括sp3碳的分数、ClogP和立体中心的数量，这些化合物被证明比标准筛选集合中的化合物显着更复杂和多样化。这种方法是通过来自三个不同结构类别的天然产物（赤霉酸、肾上腺酮和奎宁）来展示的，并描述了将该策略应用于任何合适的天然产物的方法。
• [EN] 4-PYRIMIDINYLAMINO-BENZENESULFONAMIDE DERIVATIVES AND THEIR USE FOR THE INHIBITION OF POLO-LIKE KINASE 1 (PLK1) FOR THE TREATMENT OF CANCER AND THEIR USE FOR THE TREATMENT OF BACTERIAL INFECTIONS<br/>[FR] DÉRIVÉS DE 4-PYRIMIDINYLAMINO-BENZÈNESULFONAMIDE ET LEUR UTILISATION DANS L'INHIBITION DE LA PLK1 (POLO-LIKE KINASE 1) POUR LE TRAITEMENT DU CANCER ET LEUR UTILISATION DANS LE TRAITEMENT DE MALADIES INFECTIEUSES
  申请人：VICHEM CHEMIE KUTATÓ KFT

  公开号：WO2014106762A1

  公开（公告）日：2014-07-10

  The present invention relates to 4-pyrimidinylamino-benzenesulfonamide derivatives of general formula (I) and pharmaceutically acceptable salts, solvates, hydrates, regioisomeric and polymorphic forms thereof, processes for manufacturing of them, the use of them, as well as pharmaceutical compositions containing at least one of them as pharmaceutically active agent(s) together with pharmaceutically acceptable carrier, excipient and/or diluents, especially for the inhibition of polo-like kinases (PLKs) and the treatment of cancer. Said 4-pyrimidinylamino-benzenesulfonamide compounds have been also identified as new drug candidates for the prevention and/or treatment of infectious diseases like bacterial diseases e.g. tuberculosis, including the currently multidrug-resistant tuberculosis (MDR-TB), extensively drug-resistant tuberculosis (XDR-TB) as well as for preventing tuberculosis.˙

  本发明涉及一般式(I)的4-嘧啶基氨基苯磺酰胺衍生物及其药学上可接受的盐、溶剂化合物、水合物、构异体和多晶形式，其制造过程，以及它们的用途，以及至少包含其中一种作为药用活性剂的药物组合物，连同药学上可接受的载体、赋形剂和/或稀释剂，特别用于抑制波罗样激酶（PLKs）并治疗癌症。所述的4-嘧啶基氨基苯磺酰胺化合物还被鉴定为预防和/或治疗细菌性疾病（如结核病）等传染病的新药候选化合物，包括目前的多药耐药结核病（MDR-TB）、广泛耐药结核病（XDR-TB）以及预防结核病。
• 4-Pyrimidinylamino-benzenesulfonamide derivatives and their use for the inhibition of polo-like kinase 1 (PLK1) for the treatment of cancer and their use for the treatment of bacterial infections
  申请人：VICHEM CHEMIE KUTATÓ KFT.

  公开号：US20150368209A1

  公开（公告）日：2015-12-24

  The present invention relates to 4-pyrimidinylamino-benzenesulfonamide derivatives of general formula (I) and pharmaceutically acceptable salts, solvates, hydrates, regioisomeric and polymorphic forms thereof, processes for manufacturing of them, the use of them, as well as pharmaceutical compositions containing at least one of them as pharmaceutically active agent(s) together with pharmaceutically acceptable carrier, excipient and/or diluents, especially for the inhibition of polo-like kinases (PLKs) and the treatment of cancer. Said 4-pyrimidinylamino-benzenesulfonamide compounds have been also identified as new drug candidates for the prevention and/or treatment of infectious diseases like bacterial diseases e.g. tuberculosis, including the currently multidrug-resistant tuberculosis (MDR-TB), extensively drug-resistant tuberculosis (XDR-TB) as well as for preventing tuberculosis.

  本发明涉及通式（I）的4-嘧啶基氨基苯磺酰胺衍生物及其药学上可接受的盐、溶剂化物、水合物、区域异构体和多晶形式，以及制造它们的过程，它们的用途，以及包含至少其中一种作为药物活性剂的制药组合物，与药学上可接受的载体、赋形剂和/或稀释剂一起，特别是用于抑制极化样激酶（PLKs）和治疗癌症。这些4-嘧啶基氨基苯磺酰胺化合物也被确定为预防和/或治疗细菌性疾病如结核病的新药物候选物，包括目前的多药耐药结核病（MDR-TB）、广泛耐药结核病（XDR-TB）以及预防结核病。