2-溴环庚烷-1,3-二酮 | 1017589-91-1

• 分子结构分类: 有机化合物 - 有机氧化合物
• 中文名称: 2-溴环庚烷-1,3-二酮
• 英文名称: 2-bromocycloheptane-1,3-dione
• CAS: 1017589-91-1
• 化学式: C₇H₉BrO₂
• 分子量: 205.051
• InChiKey: SFWCYZLFVTVOEE-UHFFFAOYSA-N

物化性质

• 沸点：
  287.6±40.0 °C(Predicted)
• 密度：
  1.558±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.2
• 重原子数：
  10
• 可旋转键数：
  0
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.71
• 拓扑面积：
  34.1
• 氢给体数：
  0
• 氢受体数：
  2

反应信息

• 作为反应物：
  描述：

  2-溴环庚烷-1,3-二酮 在 溴 、 溶剂黄146 、 三乙胺 作用下， 以 四氢呋喃 、 乙醇 为溶剂， 反应 0.5h， 生成 N-(8-((5-chloro-2-methoxyphenyl)amino)-5,6-dihydro-4H-cyclohepta[1,2-d:3,4-d′]bis(thiazole)-2-yl)pivalamide
  参考文献：
  名称：

  Constrained Bithiazoles: Small Molecule Correctors of Defective ΔF508–CFTR Protein Trafficking

  摘要：

  Conformationally constrained bithiazoles were previously found to have improved efficacy over nonconstrained bithiazoles for correction of defective cellular processing of the ΔF508 mutant cystic fibrosis transmembrane conductance regulator (CFTR) protein. In this study, two sets of constrained bithiazoles were designed, synthesized, and tested in vitro using ΔF508-CFTR expressing epithelial cells. The SAR data demonstrated that modulating the constraining ring size between 7- versus 8-membered in these constrained bithiazole correctors did not significantly enhance their potency (IC50), but strongly affected maximum efficacy (Vmax), with constrained bithiazoles 9e and 10c increasing Vmax by 1.5-fold compared to benchmark bithiazole corr4a. The data suggest that the 7- and 8-membered constrained ring bithiazoles are similar in their ability to accommodate the requisite geometric constraints during protein binding.

  DOI：

  10.1021/jm5007885
• 作为产物：
  描述：

  1-(三甲基硅氧基)环戊烯 在 palladium 10% on activated carbon 、 溴 、 sodium formate 、 溶剂黄146 、 三乙胺 作用下， 以 正己烷 、 氯仿 、 水 、 异丙醇 为溶剂， 反应 1.0h， 生成 2-溴环庚烷-1,3-二酮
  参考文献：
  名称：

  Constrained Bithiazoles: Small Molecule Correctors of Defective ΔF508–CFTR Protein Trafficking

  摘要：

  Conformationally constrained bithiazoles were previously found to have improved efficacy over nonconstrained bithiazoles for correction of defective cellular processing of the ΔF508 mutant cystic fibrosis transmembrane conductance regulator (CFTR) protein. In this study, two sets of constrained bithiazoles were designed, synthesized, and tested in vitro using ΔF508-CFTR expressing epithelial cells. The SAR data demonstrated that modulating the constraining ring size between 7- versus 8-membered in these constrained bithiazole correctors did not significantly enhance their potency (IC50), but strongly affected maximum efficacy (Vmax), with constrained bithiazoles 9e and 10c increasing Vmax by 1.5-fold compared to benchmark bithiazole corr4a. The data suggest that the 7- and 8-membered constrained ring bithiazoles are similar in their ability to accommodate the requisite geometric constraints during protein binding.

  DOI：

  10.1021/jm5007885

文献信息

• [EN] TRICYCLIC MODULATORS OF TNF SIGNALING<br/>[FR] MODULATEURS TRICYCLIQUES DE LA SIGNALISATION DU TNF
  申请人：ABBVIE INC

  公开号：WO2016168641A1

  公开（公告）日：2016-10-20

  The invention provides tricyclic heterocyclic compounds, pharmaceutically acceptable salts, prodrugs, biologically active metabolites, stereoisomers and isomers thereof wherein the variables are defined herein. The compounds of the invention may be useful for treating immunological and oncological conditions.

  这项发明提供了三环杂环化合物，其药用盐、前药、生物活性代谢物、立体异构体和同分异构体，其中变量在此处定义。该发明的化合物可能对治疗免疫和肿瘤疾病有用。
• [EN] TARGETED BIFUNCTIONAL DEGRADERS<br/>[FR] AGENTS DE DÉGRADATION BIFONCTIONNELS CIBLÉS
  申请人：UNIV YALE

  公开号：WO2021072269A1

  公开（公告）日：2021-04-15

  The present invention provides, in one aspect, bifunctional compounds that can be used to promote or enhance degradation of certain circulating proteins. In another aspect, the present invention provides bifunctional compounds that can be used to promote or enhance degradation of certain autoantibodies. In certain embodiments, treatment or management of a disease and/or disorder requires degradation, removal, or reduction in concentration of the circulating protein or the autoantibody in the subject. Thus, in certain embodiments, administration of a compound of the invention to the subject removes or reduces the circulation concentration of the circulating protein or the autoantibody, thus treating, ameliorating, or preventing the disease and/or disorder. In certain embodiments, the circulating protein is TNF.

  本发明在一个方面提供了可以用来促进或增强降解某些循环蛋白的双功能化合物。在另一个方面，本发明提供了可以用来促进或增强降解某些自身抗体的双功能化合物。在某些实施方式中，治疗或管理疾病和/或疾病需要降解、去除或减少受试者体内循环蛋白或自身抗体的浓度。因此，在某些实施方式中，将本发明的化合物给予受试者可去除或减少循环蛋白或自身抗体的循环浓度，从而治疗、改善或预防疾病和/或疾病。在某些实施方式中，循环蛋白是TNF。
• [EN] ALKYNYL ALCOHOLS AS KINASE INHIBITORS<br/>[FR] ALCOOLS D'ALCYNYLE UTILISÉS COMME INHIBITEURS DE KINASES
  申请人：AMGEN INC

  公开号：WO2009158011A1

  公开（公告）日：2009-12-30

  Selected compounds are effective for prophylaxis and treatment of inflammation and inflammatory disorders, such as NIK-mediated disorders. The invention encompasses novel compounds, analogs, prodrugs and pharmaceutically acceptable salts thereof, pharmaceutical compositions and methods for prophylaxis and treatment of diseases and other maladies or conditions involving, inflammation and the like.

  选定的化合物对预防和治疗炎症和炎症性疾病，如NIK介导的疾病，具有有效性。该发明涵盖了新颖的化合物、类似物、前药及其药用可接受的盐，以及用于预防和治疗涉及炎症等疾病和其他疾病或病症的药物组合物和方法。
• [EN] FUSED TRICYCLIC IMIDAZOLE DERIVATIVES AS MODULATORS OF TNF ACTIVITY<br/>[FR] DÉRIVÉS D'IMIDAZOLE TRICYCLIQUES FUSIONNÉS EN TANT QUE MODULATEURS DE L'ACTIVITÉ DU TNF
  申请人：UCB BIOPHARMA SPRL

  公开号：WO2015086527A1

  公开（公告）日：2015-06-18

  A series of substituted fused tricyclic imidazole derivatives, in particular dihydro- 1H-pyrano[4',3':4,5]imidazo[1,2-a]pyridine, 1,2,3,4-tetrahydroimidazo[1,2-a:5,4- c']dipyridine, dihydro-1H-pyrano[3',4':4,5]imidazo[1,2-a]pyridine and tetrahydro-6H- cyclohepta[4,5]imidazo[1,2-a]pyridine, and analogues thereof, being potent modulators of human TNFα activity, are accordingly of benefit in the treatment and/or prevention of various human ailments, including autoimmune and inflammatory disorders; neurological and neurodegenerative disorders; pain and nociceptive disorders; cardiovascular disorders; metabolic disorders; ocular disorders; and oncological disorders.

  一系列替代的融合三环咪唑衍生物，特别是二氢-1H-吡喃[4',3':4,5]咪唑[1,2-a]吡啶，1,2,3,4-四氢咪唑[1,2-a:5,4-c']二吡啶，二氢-1H-吡喃[3',4':4,5]咪唑[1,2-a]吡啶和四氢-6H-环庚七[4,5]咪唑[1,2-a]吡啶，及其类似物，作为人类TNFα活性的有效调节剂，因此在治疗和/或预防各种人类疾病方面具有益处，包括自身免疫和炎症性疾病；神经学和神经退行性疾病；疼痛和伤害感知性疾病；心血管疾病；代谢性疾病；眼科疾病；以及肿瘤学疾病。
• TRICYCLIC INHIBITORS OF PRO-MATRIX METALLOPROTEINASE ACTIVATION
  申请人：WANG Aihua

  公开号：US20120129811A1

  公开（公告）日：2012-05-24

  This invention relates to tricycle I and its therapeutic and prophylactic uses, wherein the variables C 1 , C 2 , Z 1 , Z 2 , Q, J, R 1 , and R 3 are defined in the specification. Disorders treated and/or prevented include rheumatoid arthritis.

  本发明涉及三轮车I及其治疗和预防用途，其中变量C1、C2、Z1、Z2、Q、J、R1和R3在规范中定义。治疗和/或预防的疾病包括类风湿性关节炎。