(3,5-二氯苯基)-乙胺 | 42266-02-4

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: (3,5-二氯苯基)-乙胺
• 英文名称: (3,5-Dichloro-phenyl)-ethyl-amine
• 英文别名: 3,5-dichloro-N-ethylaniline
• CAS: 42266-02-4
• 化学式: C₈H₉Cl₂N
• mdl: MFCD03210688
• 分子量: 190.072
• InChiKey: UGXXPACFCQWAPG-UHFFFAOYSA-N

物化性质

• 沸点：
  290.1±20.0 °C(Predicted)
• 密度：
  1.273±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.5
• 重原子数：
  11
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.25
• 拓扑面积：
  12
• 氢给体数：
  1
• 氢受体数：
  1

安全信息

• 海关编码：
  2921420090

反应信息

• 作为反应物：
  描述：

  (3,5-二氯苯基)-乙胺 在 碳酸氢钠 、 sodium iodide 、 肼 作用下， 以 乙醇 、 乙腈 为溶剂， 生成 5-(((3,5-Dichlorophenyl)(ethyl)amino)methyl)-1H-pyrazol-3(2H)-one
  参考文献：
  名称：

  Arylazanylpyrazolone Derivatives as Inhibitors of Mutant Superoxide Dismutase 1 Dependent Protein Aggregation for the Treatment of Amyotrophic Lateral Sclerosis

  摘要：

  The arylsulfanylpyrazolone and aryloxanylpyrazolone scaffolds previously were reported to inhibit Cu/Zn superoxide dismutase 1 dependent protein aggregation and to extend survival in the ALS mouse model. However, further evaluation of these compounds indicated weak pharmacokinetic properties and a relatively low maximum tolerated dose. On the basis of an ADME analysis, a new series of compounds, the arylazanylpyrazolones, has been synthesized, and structure-activity relationships were determined. The SAR results showed that the pyrazolone ring is critical to cellular protection. The NMR, IR, and computational analyses suggest that phenol-type tautomers of the pyrazolone ring are the active pharmacophore with the arylazanylpyrazolone analogues. A comparison of experimental and calculated IR spectra is shown to be a valuable method to identify the predominant tautomer.

  DOI：

  10.1021/jm400079a
• 作为产物：
  描述：

  3,5-二氯苯胺 、 原甲酸三乙酯 生成 (3,5-二氯苯基)-乙胺
  参考文献：
  名称：

  KAWASAKI, MOTOJI;SUZUKI, YASUTAKA;TERASHIMA, SHIRO, CHEM. AND PHARM. BULL., 1984, 33, N 1, 52-60

  摘要：

  DOI：

文献信息

• [EN] ACETAMIDO DERIVATIVES AS DNA POLYMERASE THETA INHIBITORS<br/>[FR] DÉRIVÉS ACÉTAMIDO EN TANT QU'INHIBITEURS DE L'ADN POLYMÉRASE THÊTA
  申请人：IDEAYA BIOSCIENCES INC

  公开号：WO2020160134A1

  公开（公告）日：2020-08-06

  Disclosed herein are certain acetamido derivatives that are DNA Polymerase Theta (Polθ) inhibitors of Formula (I). Also, disclosed are pharmaceutical compositions comprising such compounds and methods of treating diseases treatable by inhibition of Polθ such as cancer, including homologous recombination (HR) deficient cancers.

  本文披露了某些DNA聚合酶Θ（Polθ）抑制剂的乙酰胺衍生物，其化学式为（I）。同时，还披露了包括这些化合物的药物组合物以及治疗可通过抑制Polθ来治疗的疾病的方法，如癌症，包括同源重组（HR）缺陷性癌症。
• Design, synthesis and investigation on the structure–activity relationships of N-substituted 2-aminothiazole derivatives as antitubercular agents
  作者：Marco Pieroni、Baojie Wan、Sanghyun Cho、Scott G. Franzblau、Gabriele Costantino

  DOI：10.1016/j.ejmech.2013.11.007

  日期：2014.1

  resistance, these molecules should be active also against the nonreplicating persistent form (NRP-TB) of the infection. The availability of an in-house small library of compounds prompted us to investigate their anti-TB activity. Two compounds, embodying a 2-aminothiazole scaffold, were found to possess a certain inhibitory activity toward Mycobacterium tuberculosis H37Rv, and therefore a medicinal

  结核病（TB）是有史以来最致命的传染病之一，其近期的复苏是一个值得关注的最高问题。与HIV共同感染，尤其是不断分离出新的耐药菌株，使得发现新型抗结核病药物成为战略重点。新型药物的研究应由合成方法的可及性，尤其是与已经上市的药物缺乏交叉耐药性来推动。此外，为了缩短治疗时间并因此降低耐药率，这些分子还应具有抗感染的非复制性持久形式（NRP-TB）的活性。内部小型化合物库的可用性促使我们研究其抗结核活性。包含2-氨基噻唑支架的两种化合物，结核分枝杆菌H 37 Rv，因此发起了化学化学运动，目的是提高命中化合物的活性，尤其是构筑合理的构效关系体。成功提高了命中化合物的效价，更重要的是，发现一些合成的分子对持久表型具有活性，并且还对一系列耐药菌株具有活性。这些发现鼓励围绕这种有趣的抗结核化学型进行进一步的研究。
• [EN] 5- OR 6-SUBSTITUTED BENZIMIDAZOLE DERIVATIVES AS INHIBITORS OF RESPIRATORY SYNCYTIAL VIRUS REPLICATION<br/>[FR] DERIVES DE BENZIMIDAZOLE SUBSTITUES EN 5- OU 6- UTILISES EN TANT QU'INHIBITEURS DE LA REPLICATION DU VIRUS RESPIRATOIRE SYNCITIAL
  申请人：TIBOTEC PHARM LTD

  公开号：WO2005058874A1

  公开（公告）日：2005-06-30

  The present invention concerns 5- or 6-substituted-benzimidazole derivatives having inhibitory activity on the replication of the respiratory syncytial virus and having the formula (I) a prodrug, N-oxide, addition salt, quaternary amine, metal complex or stereochemically isomeric form thereof wherein Q is Ar2, R6, pyrrolidinyl substituted with R6, piperidinyl substituted with R6 or homopiperidinyl substituted with R6, G is a direct bond or optionally substituted C1-10alkanediyl; R1 is Arl or a monocyclic or bicyclic heterocycle; one of R 2a and R2b is cyanoCl-6alkyl, cyanoC2-6alkenyl, Ar3Cl-6alkyl, Het­-C1-6alky1, N(R8aR8b)Cl-6alkyl, Ar3C2-6alkenyl, Het-C2-6alkenyl, Ar3 aminoCl-6alkyl, Het­aminoCl-6alkyl, Ar3thioC1-6 alkyl, Het-thioC1-6alkyl, Ar3sulfonylC1-6 alkyl, Het­sulfonylC1-6alkyl, Ar3aminocarbonyl, Het-aminocarbonyl, Ar3(CH2)naminocarbonyl, Het-(CH2)naminocarbonyl, Ar3carbonylamino, Het-carbonylamino, Ar3(CH2)ncarbonylamino, Het-(CH2)ncarbonylamino, and the other one of R2a and R2b is hydrogen; in case R2a is hydrogen, then R3 is hydrogen; in case R2b is hydrogen, the R3 is hydrogen or C1-6alkyl. It further concerns their preparation and compositions comprising them, as well as their use as a medicine.

  本发明涉及对呼吸道合胞病毒复制具有抑制活性的5-或6-取代苯并咪唑衍生物，其具有���下式(I)的结构：一种前药、N-氧化物、加成盐、季铵盐、金属配合物或其立体化异构体，其中Q为Ar2、R6、用R6取代的吡咯烷基、用R6取代的哌啶基或用R6取代的环己胺基，G为直链键或可选择取代的C1-10烷二基；R1为Arl或单环或双环杂环；R2a和R2b中的一个为氰基C1-6烷基、氰基C2-6烯基、Ar3C1-6烷基、Het-C1-6烷基、N(R8aR8b)C1-6烷基、Ar3C2-6烯基、Het-C2-6烯基、Ar3氨基C1-6烷基、Het氨基C1-6烷基、Ar3硫基C1-6烷基、Het-硫基C1-6烷基、Ar3磺酰基C1-6烷基、Het-磺酰基C1-6烷基、Ar3氨基羰基、Het-氨基羰基、Ar3(CH2)n氨基羰基、Het-( )n氨基羰基、Ar3羰基氨基、Het-羰基氨基、Ar3( )n羰基氨基、Het-( )n羰基氨基，R2a和R2b中的另一个为氢；如果R2a为氢，则R3为氢；如果R2b为氢，则R3为氢或C1-6烷基。本发明还涉及它们的制备和包含它们的组合物，以及它们作为药物的用途。
• [EN] COMBINATION THERAPY FOR TREATING A PARAMYXOVIRUS<br/>[FR] POLYTHÉRAPIE POUR TRAITER UN PARAMYXOVIRUS
  申请人：ALIOS BIOPHARMA INC

  公开号：WO2016022464A1

  公开（公告）日：2016-02-11

  Disclosed herein are a combination of compounds and methods of using the combination compounds for ameliorating, treating and/or preventing a paramyxovirus viral infection.

  本文披露了一种化合物组合以及使用该化合物组合来改善、治疗和/或预防副黏病毒感染的方法。
• [EN] MORPHOLINYL CONTAINING BENZIMIDAZOLES AS INHIBITORS OF RESPIRATORY SYNCYTIAL VIRUS REPLICATION<br/>[FR] BENZIMIDAZOLES CONTENANT DU MORPHOLINYLE EN TANT QU'INHIBITEURS DE LA REPLICATION DU VIRUS RESPIRATOIRE SYNCYTIAL
  申请人：TIBOTEC PHARM LTD

  公开号：WO2005058871A1

  公开（公告）日：2005-06-30

  The present invention concerns morpholinyl containing benzimidazoles having inhibitory activity on the replication of the respiratory syncytial virus and having the formula (I), a prodrug, N-oxide, addition salt, quaternary amine, metal complex or stereochemically isomeric form thereof wherein G is a direct bond or optionally substituted C1-10alkanediyl; Rl is Ar1 or a monocyclic or bicyclic heterocycle Q is R7, pyrrolidinyl substituted with R7, piperidinyl substituted with R7 or homopiperidinyl substituted with R7; one of R2a and R3a is selected from halo, optionally mono- or polysubstituted Cl-6alkyl, optionally mono- or polysubstituted C2-6alkenyl, nitro, hydroxy, Ar2, N(R4aR4), N(R4aR4)sulfonyl, N(R4aR4b)carbonyl, C1-6alkyloxy, Ar2oxy, Ar2Cl-6alkyloxy, carboxyl, Cl-6alkyloxycarbonyl, or -C(=Z)Ar2; and the other one of R2a and R3a is hydrogen; in case R2a is different from hydrogen then R2b is hydrogen, C1-6alkyl or halogen and R3b is hydrogen; in case R3a is different from hydrogen then R3b is hydrogen, C1-6alkyl or halogen and R2b is hydrogen. It further concerns the preparation thereof and compositions comprising these compounds, as well as the use thereof as a medicine.

  本发明涉及含有对呼吸道合胞病毒复制具有抑制活性的吗啉基苯并咪唑的化合物，其具有式（I），一种前药、N-氧化物、加合盐、季铵盐、金属配合物或其立体化异构体，其中G是直键或可选择地取代的C1-10烷二基；R1是Ar1或单环或双环杂环；Q是R7，R7取代的吡咯烷基、R7取代的哌啶基或R7取代的同构异哌啶基；R2a和R3a中的一个选自卤素、可选择单取代或多取代的Cl-6烷基、可选择单取代或多取代的C2-6烯基、硝基、羟基、Ar2、N(R4aR4)、N(R4aR4)磺酰基、N(R4aR4b)羰基、C1-6烷氧基、Ar2氧基、Ar2Cl-6烷氧基、羧基、Cl-6烷氧羰基或-C(=Z)Ar2；R2a和R3a中的另一个是氢；如果R2a与氢不同，则R2b是氢、C1-6烷基或卤素，R3b是氢；如果R3a与氢不同，则R3b是氢、C1-6烷基或卤素，R2b是氢。还涉及其制备以及包含这些化合物的组合物，以及其作为药物的用途。