4-(5-amino-[1,3,4]thiadiazol-2-yl)benzonitrile | 40104-29-8

• 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-(5-amino-[1,3,4]thiadiazol-2-yl)benzonitrile
• 英文别名: 4-(5-amino-1,3,4-thiadiazol-2-yl)benzonitrile；4-(5-amino-[1,3,4]thiadiazol-2-yl)-benzonitrile
• CAS: 40104-29-8
• 化学式: C₉H₆N₄S
• 分子量: 202.239
• InChiKey: AOEWGJAUPQKSSQ-UHFFFAOYSA-N

物化性质

• 沸点：
  438.5±47.0 °C(Predicted)
• 密度：
  1.45±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.4
• 重原子数：
  14
• 可旋转键数：
  1
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  104
• 氢给体数：
  1
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  水杨醛 、 4-(5-amino-[1,3,4]thiadiazol-2-yl)benzonitrile 生成 4-(5-((2-hydroxybenzylidene)amino)-1,3,4-thiadiazol-2-yl)benzonitrile
  参考文献：
  名称：

  Schiff base metal complex synthesis, characterization, and antimicrobial application

  摘要：

  DOI：

  10.56042/ijc.v62i9.5380
• 作为产物：
  描述：

  2-(4-氰基亚苄基)肼-1-硫代甲酰胺 在 三氯化铁 作用下， 生成 4-(5-amino-[1,3,4]thiadiazol-2-yl)benzonitrile
  参考文献：
  名称：

  Winkelmann; Rolly, Arzneimittel-Forschung/Drug Research, 1972, vol. 22, # 10, p. 1704 - 1713

  摘要：

  DOI：

文献信息

• Derivatives of 2-(1,2,4-triazol-3-ylsulfanyl)-N-1,3,4-thiadiazol-2-yl acetamide which are useful for the treatment of inter alia diabetes
  申请人：APOGLYX AB

  公开号：US10011597B2

  公开（公告）日：2018-07-03

  Disclosed are compounds, pharmaceutical compositions and methods for modulating aquaporin 9.

  所公开的是调节水蒸气素 9 的化合物、药物组合物和方法。
• Winkelmann; Rolly, Arzneimittel-Forschung/Drug Research, 1972, vol. 22, # 10, p. 1704 - 1713
  作者：Winkelmann、Rolly

  DOI：——

  日期：——
• Virtual Screening Identification of Nonfolate Compounds, Including a CNS Drug, as Antiparasitic Agents Inhibiting Pteridine Reductase
  作者：Stefania Ferrari、Federica Morandi、Domantas Motiejunas、Erika Nerini、Stefan Henrich、Rosaria Luciani、Alberto Venturelli、Sandra Lazzari、Samuele Calò、Shreedhara Gupta、Veronique Hannaert、Paul A. M. Michels、Rebecca C. Wade、M. Paola Costi

  DOI：10.1021/jm1010572

  日期：2011.1.13

  Folate analogue inhibitors of Leishmania major pteridine reductase (PTR1) are potential antiparasitic drug candidates for combined therapy with dihydrofolate reductase (DHFR) inhibitors To identify new molecules with specificity for PTR1, we carried out a virtual screening of the Available Chemicals Directory (ACD) database to select compounds that could interact with L major PTR1 but not with human DHFR Through two rounds of drug discovery, we successfully identified eighteen drug-like molecule, with low micromolar affinities and high in vitro specificity profiles Their efficacy against Leishmania species was studied in cultured cells of the promastigote stage, using the compounds both alone and in combination with 1 (pyrimethamine, 5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine) Six compounds showed efficacy only in combination In toxicity tests against human fibroblasts, several compounds showed low toxicity One compound, 5c (riluzole, 6-(trifluoromethoxy)-1,3-benzothiazol-2-ylamine,), a known drug approved for CNS pathologies, was active in combination and is suitable for early preclinical evaluation of its potential for label extension as a PTR1 inhibitor and antiparasitic drug candidate
• Neue Imidazo(2.1-b)-(1.3.4)-thiadiazole, Verfahren zu ihrer Herstellung und diese enthaltende Arzneimittel
  申请人：BAYER AG

  公开号：EP0005783B1

  公开（公告）日：1981-12-30
• DERIVATIVES OF 2-(1,2,4-TRIAZOL-3-YLSULFANYL)-N-1,3,4-THIADIAZOL-2-YL ACETAMIDE WHICH ARE USEFUL FOR THE TREATMENT OF DIABETES
  申请人：ApoGlyx AB

  公开号：EP3212644B1

  公开（公告）日：2021-05-05