1-(4-bromophenyl)-2-(methylamino)ethanol | 40587-07-3

• 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: 1-(4-bromophenyl)-2-(methylamino)ethanol
• 英文别名: 1-(4-Bromophenyl)-2-methylaminoethanol
• CAS: 40587-07-3
• 化学式: C₉H₁₂BrNO
• 分子量: 230.104
• InChiKey: QGGFPJXPRUNQJX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.4
• 重原子数：
  12
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.33
• 拓扑面积：
  32.3
• 氢给体数：
  2
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  1-(4-bromophenyl)-2-(methylamino)ethanol 在 tris(dibenzylideneacetone)dipalladium (0) 三氯化铝 、 potassium acetate 、 三乙胺 、 三环己基膦 作用下， 以 1,4-二氧六环 、 二氯甲烷 为溶剂， 反应 34.0h， 生成 (2-(4-bromophenyl)-2-[4-(4,4,5,5-tetramethyl[1,3,2]dioxaborolan-2-yl)-phenyl]-ethyl)-methyl-carbamic acid tert-butyl ester
  参考文献：
  名称：

  通过基于结构的设计，蛋白激酶B的6-苯基嘌呤抑制剂快速发展。

  摘要：

  从基于片段的筛选中，6-苯基嘌呤被鉴定为新型的，具有ATP竞争性的蛋白激酶B（PKB / Akt）抑制剂，并通过使用PKA-PKB嵌合蛋白的迭代蛋白-配体结晶技术，迅速发展为有效的化合物。精心制作的先导化合物显示出细胞生长抑制作用，并对PKB抑制特性的细胞信号通路产生影响。

  DOI：

  10.1021/jm0700924
• 作为产物：
  描述：

  5-(4-bromophenyl)-3-methyloxazolidine 在 盐酸 作用下， 以 甲醇 、 水 为溶剂， 反应 1.5h， 生成 1-(4-bromophenyl)-2-(methylamino)ethanol
  参考文献：
  名称：

  由芳族醛通过5-芳基恶唑烷简单地分两步合成2-（烷基氨基）-1-芳基乙醇，包括外消旋肾上腺素

  摘要：

  苯甲醛与由肌氨酸/甲醛或N-（甲氧基甲基）-N-（三甲基甲硅烷基甲基）苄胺原位生成的不稳定的甲亚胺基化物平稳反应，生成5-芳基恶唑烷作为中间体。通过简单地在甲醇中用盐酸加热，或通过在乙醇中用水合肼处理，将它们高产率地转化为2-（烷基氨基）-1-芳基乙醇。

  DOI：

  10.1016/j.tetlet.2013.08.083

文献信息

• [EN] PYRAZOLE DERIVATIVES AS PROTEIN KINASE MODULATORS<br/>[FR] DERIVES DE PYRAZOLE SERVANT DE MODULATEURS DE PROTEINE KINASE
  申请人：ASTEX TECHNOLOGY LTD

  公开号：WO2005061463A1

  公开（公告）日：2005-07-07

  The invention provides compounds of the formula: (I) having protein kinase B inhibiting activity: wherein A is a saturated hydrocarbon linker group containing from 1 to 7 carbon atoms, the linker group having a maximum chain length of 5 atoms extending between Rl and NR2R3 and a maximum chain length of 4 atoms extending between E and NR2R3, wherein one of the carbon atoms in the linker group may optionally be replaced by an oxygen or nitrogen atom; and wherein the carbon atoms of the inker group A may optionally bear one or more substituents selected from oxo, fluorine and hydroxy, provided that the hydroxy group when present is not located at a carbon atom a with respect to the NR2R3 group and provided that the oxo group when present is located at a carbon atom a with respect to the NR2R3 group; E is a monocyclic or bicyclic carbocyclic or heterocyclic group; Rl is an aryl or heteroaryl group; and R2, R3, R4 and R5 are as defined in the claims. Also provided are pharmaceutical compositions containing the compounds, methods for preparing the compounds and their use as anticancer agents.

  该发明提供了具有蛋白激酶B抑制活性的化合物，其化学式为：（I），其中A是一个饱和的含有1至7个碳原子的烷基链连接基团，该连接基团在R1和NR2R3之间延伸的最大链长为5个原子，在E和NR2R3之间延伸的最大链长为4个原子，其中连接基团中的一个碳原子可以选择性地被氧原子或氮原子取代；连接基团A的碳原子可以选择性地携带来自酮基、氟和羟基的一个或多个取代基，前提是当存在羟基时，该羟基不位于相对于NR2R3基团的碳原子a处，且当存在酮基时，该酮基位于相对于NR2R3基团的碳原子a处；E是一个单环或双环的碳环或杂环基团；R1是芳基或杂芳基团；R2、R3、R4和R5如权利要求中所定义。还提供了含有这些化合物的药物组合物，制备这些化合物的方法以及它们作为抗癌剂的用途。
• PHARMACEUTICAL COMBINATIONS COMPRISING PYRAZOLE DERIVATIVES AS PROTEIN KINASE MODULATORS
  申请人：Thompson Neil Thomas

  公开号：US20100166699A1

  公开（公告）日：2010-07-01

  The invention provides a combination comprising an ancillary compound (e.g. one, two or more ancillary compounds) and a compound of the formula (I) having protein kinase B inhibiting activity: wherein A is a saturated hydrocarbon linker group containing from 1 to 7 carbon atoms, the linker group having a maximum chain length of 5 atoms extending between R 1 and NR 2 R 3 and a maximum chain length of 4 atoms extending between E and NR 2 R 3 , wherein one of the carbon atoms in the linker group may optionally be replaced by an oxygen or nitrogen atom; and wherein the carbon atoms of the linker group A may optionally bear one or more substituents selected from oxo, fluorine and hydroxy, provided that the hydroxy group when present is not located at a carbon atom a with respect to the NR 2 R 3 group and provided that the oxo group when present is located at a carbon atom a with respect to the NR 2 R 3 group; E is a monocyclic or bicyclic carbocyclic or heterocyclic group; R is an aryl or heteroaryl group; and R 2 , R 3 , R 4 and R 5 are as defined in the claims. Also provided are patient packs, pharmaceutical kits and packs and compositions containing the combinations, methods for preparing the combinations and their use in combination therapy as anticancer agents.

  该发明提供了一种组合物，包括一个辅助化合物（例如一个、两个或更多个辅助化合物）和具有蛋白激酶B抑制活性的式（I）化合物：其中A是含有1至7个碳原子的饱和碳氢链连接基团，连接基团在R1和NR2R3之间延伸的最大链长为5个原子，在E和NR2R3之间延伸的最大链长为4个原子，其中连接基团中的一个碳原子可以选择性地被氧原子或氮原子取代；连接基团A的碳原子可以选择性地携带来自酮基、氟和羟基的一个或多个取代基，前提是当羟基存在时，不位于相对于NR2R3基团的碳原子a处，且当酮基存在时，位于相对于NR2R3基团的碳原子a处；E是单环或双环碳环或杂环基团；R是芳基或杂芳基团；R2、R3、R4和R5如权利要求中所定义。还提供了患者包装、药物配套和包装以及含有这些组合物的组合物、制备这些组合物的方法以及它们作为抗癌剂的联合治疗中的用途。
• Sulfonyl-containing 3,4-diaryl-3-pyrrolin-2-ones, preparation method, and medical use thereof
  申请人：Research Institute of Material Medica, Chinese Academy of Medical Sciences;

  公开号：US20040029951A1

  公开（公告）日：2004-02-12

  The invention relates to sulfonyl-containing 3,4-diaryl-3-pyrrolin-2-ones compounds having formula (I) 1 wherein R 1 is selected from the group consisting of 4-methylsulfonyl, 4-aminosulfonyl, hydrogen, 2-, 3-, or 4-halogen, C 1 -C 6 -alkyl, cyclopentyl, cyclohexyl, C 1 -C 4 -alkoxy, hydroxy, cyano, nitro, amino or trifluoromethyl; R 2 is selected from the group consisting of 4-methylsulfonyl, 4-aminosulfonyl, hydrogen, 2-, 3-, or 4-halogen, C1-C6-alkyl, cyclopentyl, cyclohexyl, C 1 -C 4 -alkoxy, hydroxy, cyano, nitro, amino or trifluoromethyl; and R 3 is selected from the group consisting of hydrogen, methyl, ethyl, n-propyl, i-propyl, c-propyl, n-butyl, isobutyl; provided that when R 1 is a methylsulfonyl or aminosulfonyl group, R 2 is any group as defined above except a methylsulfonyl or aminosulfonyl group; and when R 2 is a methylsulfonyl or aminosulfonyl group, R 1 is any group as defined above except a methylsulfonyl or aminosulfonyl group, also to processes for the preparation of such compounds, to pharmaceutical compositions containing such compounds, and to the medical use of such compounds in the treatment of diseases relating to the inhibition of cyclooxygenase-2 (COX-2).

  该发明涉及具有以下结构的磺酰基含有的3,4-二芳基-3-吡咯烯-2-酮化合物，其化学式为（I）： 其中R1选自以下组：4-甲基磺酰基，4-氨基磺酰基，氢，2-，3-或4-卤素，C1-C6-烷基，环戊基，环己基，C1-C4-烷氧基，羟基，氰基，硝基，氨基或三氟甲基；R2选自以下组：4-甲基磺酰基，4-氨基磺酰基，氢，2-，3-或4-卤素，C1-C6-烷基，环戊基，环己基，C1-C4-烷氧基，羟基，氰基，硝基，氨基或三氟甲基；R3选自以下组：氢，甲基，乙基，正丙基，异丙基，仲丙基，正丁基，异丁基；但当R1为甲基磺酰基或氨基磺酰基时，R2为上述定义之外的任何基团；当R2为甲基磺酰基或氨基磺酰基时，R1为上述定义之外的任何基团。同时，该发明还涉及制备这类化合物的方法，含有这类化合物的药物组合物，以及这类化合物在治疗与环氧合酶-2（COX-2）抑制相关的疾病中的医学用途。
• [EN] MODULATORS OF CYSTIC FIBROSIS TRANSMEMBRANE CONDUCTANCE REGULATOR<br/>[FR] MODULATEURS DU RÉGULATEUR DE LA CONDUCTANCE TRANSMEMBRANAIRE DE LA FIBROSE KYSTIQUE
  申请人：VERTEX PHARMA

  公开号：WO2022076622A3

  公开（公告）日：2022-07-21

  This disclosure provides modulators of Cystic Fibrosis Transmembrane Conductance Regulator (CFTR) having core structure (I), pharmaceutical compositions containing at least one such modulator, methods of treatment of CFTR mediated diseases, including cystic fibrosis, using such modulators and pharmaceutical compositions, combination pharmaceutical compositions and combination therapies employing those modulators, and processes and intermediates for making such modulators.

  本披露提供了囊性纤维化跨膜传导调节器（CFTR）调节剂，其具有核心结构（I），包含至少一种这样的调节剂的制药组合物，使用这样的调节剂和制药组合物治疗CFTR介导的疾病，包括囊性纤维化，组合制药组合物和使用这些调节剂的组合疗法，以及制造这些调节剂的过程和中间体。
• PHARMACEUTICAL COMPOUNDS
  申请人：Saxty Gordon

  公开号：US20090124610A1

  公开（公告）日：2009-05-14

  Compounds of the formula (I), and salts, solvates, tautomers and N-oxide thereof, wherein TG is selected from groups (1) and (2): wherein the asterisk (*) represents the point of attachment of the group E to the group X; R 1a is an optionally substituted aryl or heteroaryl group; R 1b is hydrogen or a group R1a; X is an optionally substituted bicyclic heterocyclic group having 8 to 12 ring members of which up to 5 are heteroatoms selected from O, N and S; and A, E, R 2 , R 3 , R 4 , Q 1 and Q 2 are as defined in the claims; provided that when E is aryl or heteroaryl, then Q 2 is other than a bond; and further provided that the moiety (a) is other than a group (BG1) or (BG2); wherein (BG1) and (BG2) are each optionally substituted; T is N or CR Z ; J 1 -J 2 is selected from N═C(R Z ), (R Z )C═N, (R Z )N—C(O), (R Z ) 2 C—C(O), N═N and (R Z )C═C(R 6 ); J 4 -J 3 is a group N═C(R Z ) or a group (R Z )N—CO; and R Z is hydrogen or a substituent. The compounds of the formula (I) have PKA and PKB kinase inhibiting activity and are useful in the treatment of cancers.

  公式（I）的化合物及其盐、溶剂化物、互变异构体和N-氧化物，其中TG从（1）和（2）组中选择：其中星号（*）表示E基团连接到X基团的连接点；R1a是可选取代的芳基或杂环芳基基团；R1b是氢或R1a基团；X是具有8至12个环成员的可选取代的双环杂环基团，其中最多5个是O、N和S的杂原子；A、E、R2、R3、R4、Q1和Q2如权利要求所定义；但是当E是芳基或杂环芳基时，Q2不是键；并且进一步提供，所述基团（a）不是（BG1）或（BG2）基团；其中（BG1）和（BG2）均为可选取代基团；T为N或CRZ；J1-J2选自N═C（RZ）、（RZ）C═N、（RZ）N—C（O）、（RZ）2C—C（O）、N═N和（RZ）C═C（R6）；J4-J3是N═C（RZ）基团或（RZ）N—CO基团；RZ是氢或取代基团。公式（I）的化合物具有PKA和PKB激酶抑制活性，并且在治疗癌症方面有用。