1-Isocyanatocyclohexane-1-carboxylic acid | 1378711-58-0

• 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: 1-Isocyanatocyclohexane-1-carboxylic acid
• 英文别名: 1-isocyanatocyclohexane-1-carboxylic acid
• CAS: 1378711-58-0
• 化学式: C₈H₁₁NO₃
• 分子量: 169.18
• InChiKey: HQUUNJOTOWSZOW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  2.4
• 重原子数：
  12
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.75
• 拓扑面积：
  66.7
• 氢给体数：
  1
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  (1R,2S,5S)-N-(4-amino-1-cyclopropyl-3,4-dioxobutan-2-yl)-3-[(2S)-2-amino-3,3-dimethylbutanoyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-2-carboxamide;hydrochloride 、 1-Isocyanatocyclohexane-1-carboxylic acid 在 N,N-二异丙基乙胺 作用下， 以 二氯甲烷 为溶剂， 生成 1-[[[[1(S)-[[(1R,5S)-2(S)-[[[3-amino-1-(cyclopropylmethyl)-2,3-dioxopropyl]amino]carbonyl]-6,6-dimethyl-3-azabicyclo[3.1.0]hex-3-yl]carbonyl]-2,2-dimethylpropyl]amino]carbonyl]amino]cyclohexanecarboxylic acid
  参考文献：
  名称：

  Toward the Back-Up of Boceprevir (SCH 503034): Discovery of New Extended P₄-Capped Ketoamide Inhibitors of Hepatitis C Virus NS3 Serine Protease with Improved Potency and Pharmacokinetic Profiles

  摘要：

  Hepatitis C is the most prevalent liver disease. Viral hepatitis C (HCV), a small (+)-RNA virus, infects chronically an estimated 300 million people worldwide. Results of Phase I clinical studies with our first generation HCV inhibitor Boceprevir, SCH 503034 (1), presented at the 56th Annual Meeting of the American Association for the Study of Liver Diseases (AASLD) were encouraging, and thus, additional human clinical studies are underway. In view of the positive data from our first generation compound, further work aimed at optimizing its overall profile was undertaken. Herein, we report that extension of our earlier inhibitor to the P-4 pocket and optimization of the P-1' capping led to the discovery of new ketoamide inhibitors of the HCV NS3 serine protease with improved in vitro potency. In addition to being potent inhibitors of HCV subgenomic RNA replication, some of the new P-4-capped inhibitors were also found to have improved PK profile.

  DOI：

  10.1021/jm801632a

文献信息

• [EN] NOVEL QUINAZOLINE DERIVATIVES AND METHODS OF TREATMENT RELATED TO THE USE THEREOF<br/>[FR] NOUVEAUX DERIVES DE QUINAZOLINE ET LEUR UTILISATION THERAPEUTIQUE
  申请人：TAISHO PHARMA CO LTD

  公开号：WO2004087680A1

  公开（公告）日：2004-10-14

  The present invention relates to novel compounds of Formula (I): which act as MCH receptor antagonists. These compositions are useful in pharmaceutical compositions whose use includes prophylaxis or treatment of improving memory function, sleeping and arousal, anxiety, depression, mood disorders, seizure, obesity, diabetes, appetite and eating disorders, cardiovascular disease, hypertension, dyslipidemia, myocardial infarction, binge eating disorders including bulimia, anorexia, mental disorders including manic depression, schizophrenia, delirium, dementia, stress, cognitive disorders, attention deficit disorder, substance abuse disorders and dyskinesias including Parkinson's disease, epilepsy, and addiction.

  本发明涉及一种新型化合物，其化学式为（I），该化合物作为MCH受体拮抗剂。这些组合物在药物组合物中具有用途，包括预防或治疗改善记忆功能、睡眠和觉醒、焦虑、抑郁、情绪障碍、癫痫、肥胖、糖尿病、食欲和进食障碍、心血管疾病、高血压、血脂异常、心肌梗死、暴食障碍，包括暴食症、厌食症、精神障碍，包括躁郁症、精神分裂症、谵妄、痴呆、压力、认知障碍、注意力缺陷障碍、物质滥用障碍和运动障碍，包括帕金森病、癫痫和成瘾症。
• Oxazolone Derivatives
  申请人：Koji Tsuneo

  公开号：US20090131661A1

  公开（公告）日：2009-05-21

  Novel raw material compounds are provided that are useful for producing novel cycloalkane carboxamide derivatives having cathepsin K inhibitory action. An oxazolone derivative represented by formula (I): [wherein, R 1 represents a substituted or unsubstituted alkyl group, substituted or unsubstituted alkenyl group, substituted or unsubstituted alkynyl group, substituted phenyl group, substituted or unsubstituted naphthyl group or substituted or unsubstituted heterocyclic group, and ring A represents a saturated cyclic alkylidene group having 6 to 7 carbon atoms].

  提供了用于制备具有猫hepsin K抑制作用的新型环烷基羧酰胺衍生物的小说原材料化合物。公式（I）表示的噁唑酮衍生物：[其中，R1表示取代或未取代的烷基，取代或未取代的烯基，取代或未取代的炔基，取代苯基，取代或未取代的萘基或取代或未取代的杂环基，环A表示具有6至7个碳原子的饱和环烷基亚基]。
• OXAZOLONE DERIVATIVE
  申请人：SEIKAGAKU CORPORATION

  公开号：EP1975162A1

  公开（公告）日：2008-10-01

  Novel raw material compounds are provided that are useful for producing novel cycloalkane carboxamide derivatives having cathepsin K inhibitory action. An oxazolone derivative represented by formula (I): [wherein, R1 represents a substituted or unsubstituted alkyl group, substituted or unsubstituted alkenyl group, substituted or unsubstituted alkynyl group, substituted phenyl group, substituted or unsubstituted naphthyl group or substituted or unsubstituted heterocyclic group, and ring A represents a saturated cyclic alkylidene group having 6 to 7 carbon atoms].

  本发明提供了新型原料化合物，这些化合物可用于生产具有抑制 cathepsin K 作用的新型环烷羧酰胺衍生物。 由式 (I) 代表的噁唑酮衍生物： [其中，R1 代表取代或未取代的烷基、取代或未取代的烯基、取代或未取代的炔基、取代的苯基、取代或未取代的萘基或取代或未取代的杂环基，环 A 代表具有 6 至 7 个碳原子的饱和环亚烷基]。
• EP1611109A1
  申请人：——

  公开号：EP1611109A1

  公开（公告）日：2006-01-04
• EP1611109A4
  申请人：——

  公开号：EP1611109A4

  公开（公告）日：2009-06-24