5-(2-氯乙基)-[1,3,4]噻二唑-2-基胺 | 147397-31-7

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 唑类
• 中文名称: 5-(2-氯乙基)-[1,3,4]噻二唑-2-基胺
• 英文名称: 5-(2-chloroethyl)-[1,3,4]thiadiazol-2-ylamine
• 英文别名: 2-amino-5-(2-chloroethyl)-1,3,4-thiadiazole；5-(2-Chloroethyl)-1,3,4-Thiadiazol-2-Amine
• CAS: 147397-31-7
• 化学式: C₄H₆ClN₃S
• mdl: MFCD01043758
• 分子量: 163.631
• InChiKey: XGIWQRDVHNRICP-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  9
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.5
• 拓扑面积：
  80
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  5-(2-氯乙基)-[1,3,4]噻二唑-2-基胺 、 potassium thioacetate 以 N,N-二甲基甲酰胺 为溶剂， 以58%的产率得到S-(2-(5-amino-1,3,4-thiadiazol-2-yl)ethyl) ethanethioate
  参考文献：
  名称：

  [EN] BORONIC ACID DERIVATIVES AND THERAPEUTIC USES THEREOF
  [FR] DÉRIVÉS D'ACIDE BORONIQUE ET LEURS UTILISATIONS THÉRAPEUTIQUES

  摘要：

  本文揭示了抗微生物化合物组合物、药物组合物及其使用和制备。一些实施例涉及硼酸衍生物及其作为治疗剂的使用。

  公开号：

  WO2016003929A1
• 作为产物：
  描述：

  3-氯丙酸 、 氨基硫脲 以 硫酸 为溶剂， 生成 5-(2-氯乙基)-[1,3,4]噻二唑-2-基胺
  参考文献：
  名称：

  Aminoalkyl-substituted 2-amino-1,3,4-thiadiazoles, the preparation and

  摘要：

  描述了公式##STR1##中n和A具有所述含义的氨基烷基取代的2-氨基-1,3,4-噻二唑的制备方法。这些化合物适用于控制疾病。

  公开号：

  US05424312A1

文献信息

• [EN] 5-PHENYLTHIAZOLE DERIVATIVES AND THEIR USE AS P13 KINASE INHIBITORS<br/>[FR] DERIVES DE 5-PHENYLTHIAZOLE ET LEUR UTILISATION EN TANT QU'INHIBITEURS DE PI3 KINASE
  申请人：NOVARTIS AG

  公开号：WO2004078754A1

  公开（公告）日：2004-09-16

  Compounds of formula (I) in free or salt form, wherein R1, R2, R3, Wand R5 have the meanings as indicated in the specification, are useful for treating diseases mediated by phosphatidylinositol 3-kinase. Pharmaceutical compositions that contain the compounds and processes for preparing the compounds are also described.

  式（I）中的化合物以自由形式或盐形式存在，其中R1、R2、R3、W和R5的含义如规范中所示，用于治疗由磷脂酰肌醇3-激酶介导的疾病。还描述了含有这些化合物的药物组合物和制备这些化合物的方法。
• 5-Phenylthiazole derivatives and their use as p13 kinase inhibitors
  申请人：Novartis AG

  公开号：US08017608B2

  公开（公告）日：2011-09-13

  Compounds of formula I in free or salt form, wherein R1, R2, R3, R4 and R5 have the meanings as indicated in the specification, are useful for treating diseases mediated by phosphatidylinositol 3-kinase. Pharmaceutical compositions that contain the compounds and processes for preparing the compounds are also described.

  式I的化合物，无论是自由形式还是盐形式，其中R1、R2、R3、R4和R5的含义如说明书所示，对于治疗由磷脂酰肌醇3-激酶介导的疾病是有用的。还描述了包含该化合物的制药组合物以及制备该化合物的过程。
• 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