rac-benzyl ((2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-6-(1-methyl-1H-pyrazol-4-yl)-1,2,3,4-tetrahydroquinolin-4-yl)carbamate

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 喹啉及其衍生物
• 英文名称: rac-benzyl ((2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-6-(1-methyl-1H-pyrazol-4-yl)-1,2,3,4-tetrahydroquinolin-4-yl)carbamate
• 英文别名: benzyl N-[(2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-6-(1-methylpyrazol-4-yl)-3,4-dihydro-2H-quinolin-4-yl]carbamate
• 化学式: C₂₇H₃₀N₄O₃
• 分子量: 458.6
• InChiKey: NUCZNMBXIQQZGN-OJTSAMLISA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.6
• 重原子数：
  34
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.37
• 拓扑面积：
  76.5
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为产物：
  描述：

  1-甲基-1H-吡唑-4-硼酸 、 benzyl ((2S,3S,4R)-1-acetyl-6-bromo-2-cyclopropyl-3-methyl-1,2,3,4-tetrahydroquinolin-4-yl)carbamate 、 、 磷酸肌酸 、 2-二环己基磷-2,4,6-三异丙基联苯 在 (1E,4E)-1,5-diphenylpenta-1,4-dien-3-one;palladium 乙酸乙酯 作用下， 以 正丁醇 为溶剂， 反应 1.0h， 以to give the product (58 mg, 0.126 mmol, 38.9%)的产率得到rac-benzyl ((2S,3R,4R)-1-acetyl-2-cyclopropyl-3-methyl-6-(1-methyl-1H-pyrazol-4-yl)-1,2,3,4-tetrahydroquinolin-4-yl)carbamate
  参考文献：
  名称：

  2,3-DISUBSTITUTED 1 -ACYL-4-AMINO-1,2,3,4-TETRAHYDROQUINOLINE DERIVATIVES AND THEIR USE AS BROMODOMAIN INHIBITORS

  摘要：

  本发明涉及新型化合物、含有这种化合物的制药组合物以及它们在治疗中的应用。

  公开号：

  US20160016908A1

文献信息

• [EN] 2,3-DISUBSTITUTED 1 -ACYL-4-AMINO-1,2,3,4-TETRAHYDROQUINOLINE DERIVATIVES AND THEIR USE AS BROMODOMAIN INHIBITORS<br/>[FR] DÉRIVÉS 2,3-DISUBSTITUÉS DE 1-ACYL-4-AMINO-1,2,3,4-TÉTRAHYDROQUINOLÉINE ET LEUR UTILISATION COMME INHIBITEURS DE BROMODOMAINES
  申请人：GLAXOSMITHKLINE IP NO 2 LTD

  公开号：WO2014140076A1

  公开（公告）日：2014-09-18

  The present invention relates to novel compounds of formula (I), wherein R1 is C1-4alkyl; R2 is C1-4alkyl, C3-7cycloalkyl, -CH2CF3, -CH2OCH3 or heterocyclyl; R3 is C1-4alkyl, -CH2F, -CH2OH or -CH2O(O)CH3; R4 when present is as defined in claim 1; R5 when present is H, halo, hydroxy or C1-6alkoxy; A is -NH-, -O-, -S-, -SO-, -SO2-, -N(C1-4alkyl)- or -NC(O)(CH3)-; V is phenyl, heteroaromatic or pyridone any of which may be optionally substituted by 1, 2 or 3 substituents; W is CH or N; X is C or N; Y is C or N; and Z is CH or N; subject to the proviso that no more than 2 of W, X, Y and Z are N, pharmaceutical compositions containing such compounds and to their use as bromodomain inhibitors.

  本发明涉及式(I)的新化合物，其中R1为C1-4烷基；R2为C1-4烷基、C3-7环烷基、-CH2CF3、-CH2OCH3或杂环烷基；R3为C1-4烷基、-CH2F、-CH2OH或-CH2O(O)CH3；R4存在时如权利要求1所定义；R5存在时为H、卤素、羟基或C1-6烷氧基；A为-NH-、-O-、-S-、-SO-、-SO2-、-N(C1-4烷基)-或-NC(O)(CH3)-；V为苯基、杂芳基或吡啶酮，其中任何一个可以选择性地被1、2或3个取代基取代；W为CH或N；X为C或N；Y为C或N；Z为CH或N；但W、X、Y和Z中不超过2个为N，含有这种化合物的药物组合物以及它们作为溴结构域抑制剂的用途。
• 2,3-disubstituted 1 -acyl-4-amino-1,2,3,4-tetrahydroquinoline derivatives and their use as bromodomain inhibitors
  申请人：GlaxoSmithKline Intellectual Property (No.2) Limited

  公开号：US10034881B2

  公开（公告）日：2018-07-31

  The present invention relates to novel compounds, pharmaceutical compositions containing such compounds and to their use in therapy.

  本发明涉及新型化合物、含有此类化合物的药物组合物及其在治疗中的应用。
• 2,3-DISUBSTITUTED 1-ACYL-4-AMINO-1,2,3,4-TETRAHYDROQUINOLINE DERIVATIVES AND THEIR USE AS BROMODOMAIN INHIBITORS
  申请人：GLAXOSMITHKLINE INTELLECTUAL PROPERTY (NO.2) LIMITED

  公开号：US20210046073A1

  公开（公告）日：2021-02-18

  The present invention relates to novel compounds, pharmaceutical compositions containing such compounds and to their use in therapy.
• US9637456B2
  申请人：——

  公开号：US9637456B2

  公开（公告）日：2017-05-02
• 2,3-DISUBSTITUTED 1 -ACYL-4-AMINO-1,2,3,4-TETRAHYDROQUINOLINE DERIVATIVES AND THEIR USE AS BROMODOMAIN INHIBITORS
  申请人：GLAXOSMITHKLINE INTELECTUAL PROPERTY (NO.2) LIMITED

  公开号：US20160016908A1

  公开（公告）日：2016-01-21

  The present invention relates to novel compounds, pharmaceutical compositions containing such compounds and to their use in therapy.

  本发明涉及新型化合物、含有这种化合物的制药组合物以及它们在治疗中的应用。