(3R)-N-[3-(7-methoxy-3,4-dihydroquinolin-1(2H)-yl)propyl]-3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxamide | 1644598-85-5

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 英文名称: (3R)-N-[3-(7-methoxy-3,4-dihydroquinolin-1(2H)-yl)propyl]-3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxamide
• 英文别名: CBP/EP300(4)；(3r)-N-[3-(7-Methoxy-3,4-Dihydroquinolin-1(2h)-Yl)propyl]-3-Methyl-2-Oxo-1,2,3,4-Tetrahydroquinoxaline-5-Carboxamide；(3R)-N-[3-(7-methoxy-3,4-dihydro-2H-quinolin-1-yl)propyl]-3-methyl-2-oxo-3,4-dihydro-1H-quinoxaline-5-carboxamide
• CAS: 1644598-85-5
• 化学式: C₂₃H₂₈N₄O₃
• 分子量: 408.5
• InChiKey: FBGWKDHQIRVFSD-OAHLLOKOSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.1
• 重原子数：
  30
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.39
• 拓扑面积：
  82.7
• 氢给体数：
  3
• 氢受体数：
  5

反应信息

• 作为反应物：
  描述：

  (3R)-N-[3-(7-methoxy-3,4-dihydroquinolin-1(2H)-yl)propyl]-3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxamide 以 氘代二甲亚砜 为溶剂， 反应 120.0h， 生成
  参考文献：
  名称：

  Controlling Intramolecular Interactions in the Design of Selective, High-Affinity Ligands for the CREBBP Bromodomain

  摘要：

  DOI：

  10.1021/acs.jmedchem.1c00348
• 作为产物：
  描述：

  3-硝基水杨酸 在 palladium on activated charcoal 、 氢气 、 氯化铵 、 potassium hydrogencarbonate 、 caesium carbonate 、 O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate 、 三乙胺 、 N,N-二异丙基乙胺 、 锌 作用下， 以 二氯甲烷 、 乙酸乙酯 、 N,N-二甲基甲酰胺 、 甲苯 为溶剂， 反应 109.17h， 生成 (3R)-N-[3-(7-methoxy-3,4-dihydroquinolin-1(2H)-yl)propyl]-3-methyl-2-oxo-1,2,3,4-tetrahydroquinoxaline-5-carboxamide
  参考文献：
  名称：

  一系列有效的 CREBBP 溴结构域配体揭示了一个由阳离子-π 相互作用稳定的诱导拟合口袋

  摘要：

  在 CREBBP 溴结构域配体的开发中，苯并嗪酮和二氢喹喔啉酮片段被用作新型乙酰赖氨酸模拟物。虽然苯并嗪酮系列对 CREBBP 溴结构域显示出低亲和力，但二氢喹喔啉酮系列的扩展导致了 BET 家族之外溴结构域的第一个有效抑制剂。结构和计算研究表明，内部氢键稳定了二氢喹喔啉酮系列的蛋白质结合构象。该系列的侧链结合在诱导拟合口袋中，与 CREBBP 的 R1173 形成阳离子-π 相互作用。最有效的化合物抑制 CREBBP 与 U2OS 细胞中染色质的结合。

  DOI：

  10.1002/anie.201402750

文献信息

• [EN] FLUOROGENIC PROTECTING GROUP<br/>[FR] GROUPE DE PROTECTION FLUOROGÈNE
  申请人：ISIS INNOVATION

  公开号：WO2015071665A1

  公开（公告）日：2015-05-21

  A fluorogenic compound comprising a biologically active component and a hypoxia- activated protecting group which is fluorogenic. The biologically active component is bound to the fluorogenic component at an active binding position such that activity of the biologically active compound is suppressed until the protecting group is released. The protecting group is cleaved under hypoxic conditions, releasing the active compound and a fluorescent compound. The compounds can therefore be used in the treatment of hypoxia- related disease and disorder, such as tumour, and enable imaging of the release of the biologically active compound.

  一种荧光化合物，包括生物活性成分和一种低氧活化保护基团，该保护基团具有荧光性。生物活性成分与荧光性成分在活性结合位点上结合，从而抑制生物活性化合物的活性，直到保护基团被释放。在缺氧条件下，保护基团被割裂，释放出活性化合物和荧光化合物。因此，这些化合物可用于治疗与缺氧相关的疾病和障碍，如肿瘤，并能够成像生物活性化合物的释放。
• [EN] CYCLIC-AMP RESPONSE ELEMENT BINDING PROTEIN (CBP) AND/OR ADENOVIRAL E1A BINDING PROTEIN OF 300 KDA (P300) DEGRADATION COMPOUNDS AND METHODS OF USE<br/>[FR] COMPOSÉS DE DÉGRADATION DE PROTÉINE DE LIAISON À L'ÉLÉMENT DE RÉPONSE D'AMP CYCLIQUE (CBP) ET/OU PROTÉINE DE LIAISON E1A ADÉNOVIRALE DE 300 KDA (P300) ET MÉTHODES D'UTILISATION
  申请人：CULLGEN SHANGHAI INC

  公开号：WO2022042707A1

  公开（公告）日：2022-03-03

  Provided are bivalent compounds (e.g., bi-functional small molecule compounds), compositions comprising one or more of the bivalent compounds, and methods of use the bivalent compounds for the treatment of certain disease in a subject in need thereof, and methods for identifying such bivalent compounds.

  提供双价化合物（例如，双官能团小分子化合物），包含一种或多种双价化合物的组合物，以及使用双价化合物治疗需要的患者某些疾病的方法，以及鉴定此类双价化合物的方法。
• FLUOROGENIC PROTECTING GROUP
  申请人：ISIS INNOVATION LIMITED

  公开号：US20160264558A1

  公开（公告）日：2016-09-15

  A fluorogenic compound comprising a biologically active component and a hypoxia-activated protecting group which is fluorogenic. The biologically active component is bound to the fluorogenic component at an active binding position such that activity of the biologically active compound is suppressed until the protecting group is released. The protecting group is cleaved under hypoxic conditions, releasing the active compound and a fluorescent compound. The compounds can therefore be used in the treatment of hypoxia-related disease and disorder, such as tumour, and enable imaging of the release of the biologically active compound.

  一种荧光化合物，包括生物活性组分和一种氧化缺乏激活保护基团，该保护基团是荧光的。生物活性组分与荧光组分在活性结合位点结合，使生物活性化合物的活性被抑制，直到保护基团被释放。在缺氧条件下，保护基团被裂解，释放活性化合物和荧光化合物。因此，这些化合物可以用于治疗与缺氧相关的疾病和障碍，如肿瘤，并能够成像生物活性化合物的释放。
• USE OF CBP/EP300 BROMODOMAIN INHIBITORS FOR CANCER IMMUNOTHERAPY
  申请人：GENENTECH, INC.

  公开号：US20160317632A1

  公开（公告）日：2016-11-03

  The present invention relates to use of CBP/EP300 bromodomain inhibitors for the treatment of cancer.
• METHODS AND COMPOUNDS FOR THE TREATMENT OF GENETIC DISEASE
  申请人：Design Therapeutics, Inc.

  公开号：US20210284629A1

  公开（公告）日：2021-09-16

  The present disclosure relates to compounds and methods for modulating the expression ofc9orf72 (brain expressed, associated with NEDD4) and treating diseases and conditions in which c9orf72 plays an active role. The compound can be a transcription modulator molecule having a first terminus, a second terminus, and oligomeric backbone, wherein: a) the first terminus comprises a DNA-binding moiety capable of noncovalently binding to a nucleotide repeat sequence GGGGCC; b) the second terminus comprises a protein-binding moiety binding to a regulatory molecule that modulates an expression of a gene comprising the nucleotide repeat sequence GGGGCC; and c) the oligomeric backbone comprising a linker between the first terminus and the second terminus.