tert-butyl 2-{4-oxo-3 [2-(quinolin-2-yl)ethyl]-3,4-dihydrophthalazin-5-yl}-1H-pyrrole-1-carboxylate | 1433196-54-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 异喹啉及其衍生物
• 英文名称: tert-butyl 2-{4-oxo-3 [2-(quinolin-2-yl)ethyl]-3,4-dihydrophthalazin-5-yl}-1H-pyrrole-1-carboxylate
• 英文别名: Tert-butyl 2-[4-oxo-3-(2-quinolin-2-ylethyl)phthalazin-5-yl]pyrrole-1-carboxylate
• CAS: 1433196-54-3
• 化学式: C₂₈H₂₆N₄O₃
• 分子量: 466.539
• InChiKey: GDOYRXLOYQAJMX-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  4.8
• 重原子数：
  35
• 可旋转键数：
  6
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.21
• 拓扑面积：
  76.8
• 氢给体数：
  0
• 氢受体数：
  5

文献信息

• NOVEL INHIBITOR COMPOUNDS OF PHOSPHODIESTERASE TYPE 10A
  申请人：Abbott GmbH & Co. KG

  公开号：US20130116241A1

  公开（公告）日：2013-05-09

  The present invention relates to novel compounds of the formula I which are inhibitors of phosphodiesterase type 10A and to their use for the manufacture of a medicament and which thus are suitable for treating or controlling of medical disorders selected from neurological disorders and psychiatric disorders, for ameliorating the symptoms associated with such disorders and for reducing the risk of such disorders. wherein Q is O or S, X 1 is N or CH, X 2 is N or C—R 7 ; X 3 is O, S—X 4 ═C(R 8 )—, where C(R 8 ) is bound to the carbon atom which carries R 2 , or —X 5 ═C(R 9 )—, where X 5 is bound to the carbon atom which carries R 2 ; X 4 is N or C—R 9 ; X 5 is N; Het is selected from optionally substituted phenyl, monocyclic hetaryl and fused bicyclic hetaryl; R 1 is selected inter alia from hydrogen, halogen, OH, C 1 -C 4 -alkyl, trimethylsilyl, C 1 -C 4 -alkylsulfanyl, C 1 -C 4 -alkoxy-C 1 -C 4 -alkyl, C 1 -C 4 -alkoxy, C 1 -C 4 -alkoxy-C 1 -C 4 -alkoxy, the moiety Y 1 -Cyc 1 ; R 2 is selected inter alia from hydrogen, halogen, OH, C 1 -C 4 -alkyl, trimethylsilyl, C 1 -C 4 -alkoxy-C 1 -C 4 -alkyl, C 1 -C 4 -alkoxy, C 1 -C 4 -alkoxy-C 1 -C 4 -alkoxy, C 2 -C 4 -alkenyloxy, etc; A represents one of the following groups A 1 , A 2 , A 3 , A 4 or A 5 : where * indicates the points of attachment to Het and to the nitrogen atom, respectively; and where R 3 to R 9 , R 3e , R 3f , A′, Y 1 and Cyc 1 are defined in the claims.

  本发明涉及公式I的新化合物，它们是磷酸二酯酶10A的抑制剂，并用于制造药物，因此适用于治疗或控制神经和精神障碍等医学疾病，改善与此类疾病相关的症状并降低此类疾病的风险。其中Q为O或S，X1为N或CH，X2为N或C-R7；X3为O，S-X4═C（R8）-，其中C（R8）与携带R2的碳原子相连，或-X5═C（R9）-，其中X5与携带R2的碳原子相连；X4为N或C-R9；X5为N；Het选自可选取代的苯基，单环杂环和融合的双环杂环；R1选自氢，卤素，OH，C1-C4烷基，三甲基硅基，C1-C4烷基硫醇基，C1-C4烷氧基-C1-C4烷基，C1-C4烷氧基，C1-C4烷氧基-C1-C4烷氧基，Y1-Cyc1基团；R2选自氢，卤素，OH，C1-C4烷基，三甲基硅基，C1-C4烷氧基-C1-C4烷基，C1-C4烷氧基，C1-C4烷氧基-C1-C4烷氧基，C2-C4烯氧基等；A表示以下A1，A2，A3，A4或A5中的一个基团：其中*表示与Het和氮原子的连接点，R3至R9，R3e，R3f，A'，Y1和Cyc1在权利要求中被定义。
• INHIBITORS OF PHOSPHODIESTERASE TYPE 10A
  申请人：AbbVie Deutschland GmbH & Co KG

  公开号：EP2776418B1

  公开（公告）日：2017-01-04
• US9273068B2
  申请人：——

  公开号：US9273068B2

  公开（公告）日：2016-03-01
• US9657034B2
  申请人：——

  公开号：US9657034B2

  公开（公告）日：2017-05-23
• [EN] INHIBITORS OF PHOSPHODIESTERASE TYPE 10A<br/>[FR] INHIBITEURS DE LA PHOSPHODIESTÉRASE DE TYPE 10A
  申请人：ABBOTT GMBH & CO KG

  公开号：WO2013068470A1

  公开（公告）日：2013-05-16

  The present invention relates to novel compounds of the formula (I) which are inhibitors of phosphodiesterase type 10A and to their use for the manufacture of a medicament and which thus are suitable for treating or controlling of medical disorders selected from neurological disorders and psychiatric disorders, for ameliorating the symptoms associated with such disorders and for reducing the risk of such disorders. wherein Q is O or S, X1 is N or CH, X2 is N or C-R7; X3 is O, S, -X4=C(R8)-, where C(R8) is bound to the carbon atom which carries R2, or -X5=C(R9)-, where X5 is bound to the carbon atom which carries R2; X4 is N or C-R9; X5 is N; Het is selected from optionally substituted phenyl, monocyclic hetaryl and fused bicyclic hetaryl; R1 is selected inter alia from hydrogen, halogen, OH, C1-C4-alkyl, trimethylsilyl, C1-C4-alkylsulfanyl, C1-C4-alkoxy-C1-C4-alkyl, C1-C4- alkoxy, C1-C4-alkoxy-C1-C4-alkoxy, the moiety Y1-Cyc1; R2 is selected inter alia from hydrogen, halogen, OH, C1-C4-alkyl, trimethylsilyl, C1-C4-alkoxy-C1-C4-alkyl, C1-C4-alkoxy, C1-C4- alkoxy-C1-C4-alkoxy, C2-C4-alkenyloxy, etc; A represents one of the following groups A1, A2, A3, A4 or A5: where * indicates the points of attachment to Het and to the nitrogen atom, respectively; and where R3 to R9, R3e, R3f, A', Y1 and Cyc1 are defined in the claims.