4-氯-3-氟-[1,1-联苯]-4-羧酸 | 764722-93-2

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 中文名称: 4-氯-3-氟-[1,1-联苯]-4-羧酸
• 英文名称: 4'-chloro-3-fluoro-[1,1'-biphenyl]-4-carboxylic acid
• 英文别名: 4'-chloro-3-fluoro-biphenyl-4-carboxylic acid；4-(4-Chlorophenyl)-2-fluorobenzoic acid
• CAS: 764722-93-2
• 化学式: C₁₃H₈ClFO₂
• mdl: MFCD12859178
• 分子量: 250.657
• InChiKey: UGRHWVWTCWQIEO-UHFFFAOYSA-N

物化性质

• 沸点：
  392.5±32.0 °C(Predicted)
• 密度：
  1.366±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.8
• 重原子数：
  17
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  37.3
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2916399090

反应信息

• 作为反应物：
  描述：

  2-[4-(吡咯烷-1-甲基)苯基]乙胺 、 4-氯-3-氟-[1,1-联苯]-4-羧酸 生成 4'-chloro-3-fluoro-N-{2-[4-(1-pyrrolidinylmethyl)phenyl]ethyl}[1,1'-biphenyl]-4-carboxamide
  参考文献：
  名称：

  New carboxamide compounds having melanin concentrating hormone antagonistic activity, pharmaceutical preparations comprising these compounds and process for their manufacture

  摘要：

  本发明涉及一般式I1的羧酰胺化合物，其中A、B、W、X、Y、Z、R1、R2、R3和k的基团和残基具有权利要求1中所给出的含义。此外，本发明还涉及制备上述羧酰胺化合物的方法，以及含有本发明所述至少一种羧酰胺的制药组合物。基于它们的MCH受体拮抗活性，本发明的制药组合物适用于治疗代谢紊乱和/或进食障碍，特别是肥胖症、暴食症、厌食症、暴食症和糖尿病。

  公开号：

  US20040242572A1
• 作为产物：
  描述：

  4-氯苯硼酸 、 4-溴-2-氟苯甲酸 在 potassium phosphate 、 tris-(dibenzylideneacetone)dipalladium(0) 、 三环己基膦 作用下， 以 1,4-二氧六环 为溶剂， 反应 1.0h， 生成 4-氯-3-氟-[1,1-联苯]-4-羧酸
  参考文献：
  名称：

  Rational Development of 4-Aminopyridyl-Based Inhibitors Targeting Trypanosoma cruzi CYP51 as Anti-Chagas Agents

  摘要：

  A new series of 4-aminopyridyl-based lead inhibitors targeting Trypanosoma cruzi CYP51 (TcCYP51) has been developed using structure-based drug design as well as structure-property relationship (SPR) analyses. The screening hit starting point, LP10 (K-D <= 42 nM; EC50 = 0.65 mu M), has been optimized to give the potential leads 14t, 27i, 27q, 27r, and 27t, which have low-nanomolar binding affinity to TcCYR51 and significant activity against T. cruzi amastigotes cultured in human myoblasts (EC50 = 14-18 nM for 27i and 27r). Many of the optimized compounds have improved microsome stability, and most are selective against human CYPs 1A2, 2D6, and 3A4 (<50% inhibition at 1 mu M). A rationale for the improvement in microsome stability and selectivity of inhibitors against human metabolic CYP enzymes is presented. In addition, the binding mode of 14t with the Trypanosoma brucei CYP51 (TbCYP51) orthologue has been characterized by X-ray structure analysis.

  DOI：

  10.1021/jm401067s

文献信息

• Melanin-concentrating hormone receptor antagonists and compositions and methods related thereto
  申请人：Neurocrine Biosciences, Inc.

  公开号：US20040259931A1

  公开（公告）日：2004-12-23

  Melanin-concentrating hormone (MCH) receptor antagonists are disclosed having utility for the treatment of MCH receptor-based disorders such as obesity. The compounds of this invention have the following structure: 1 including stereoisomers and pharmaceutically acceptable salts thereof, wherein n, R 1 , R 2 , R 3 , R 4 , R 5 , and R 6 are as defined herein. Pharmaceutical compositions containing a compound of this invention, as well as methods relating to the use thereof, are also disclosed.

  本发明公开了黑色素浓缩激素（MCH）受体拮抗剂，可用于治疗基于 MCH 受体的疾病，如肥胖症。本发明的化合物具有如下结构： 1 包括其立体异构体和药学上可接受的盐，其中 n、R 1 , R 2 , R 3 , R 4 , R 5 和 R 6 如本文所定义。此外，还公开了含有本发明化合物的药物组合物及其使用方法。
• NEUE CARBONS UREAMID-VERBINDUNGEN MIT MCH-ANTAGONISTISCHER W IRKUNG, DIESE VERBINDUNGEN ENTHALTENDE ARZNEIMITTEL UND VERFAHREN ZU IHRER HERSTELLUNG
  申请人：BOEHRINGER INGELHEIM PHARMA GMBH & CO. KG

  公开号：EP1534689A1

  公开（公告）日：2005-06-01
• US7067509B2
  申请人：——

  公开号：US7067509B2

  公开（公告）日：2006-06-27
• [DE] NEUE CARBONSÄUREAMID-VERBINDUNGEN MIT MCH-ANTAGONISTISCHER WIRKUNG, DIESE VERBINDUNGEN ENTHALTENDE ARZNEIMITTEL UND VERFAHREN ZU IHRER HERSTELLUNG<br/>[EN] NOVEL CARBOXAMIDE COMPOUNDS HAVING AN MCH-ANTAGONISTIC EFFECT, MEDICAMENTS CONTAINING SAID COMPOUNDS, AND METHODS FOR THE PRODUCTION THEREOF<br/>[FR] NOUVEAUX COMPOSES CARBOXAMIDE EXERCANT UNE ACTION ANTAGONISTE SUR LA MCH, MEDICAMENTS CONTENANT CES COMPOSES ET LEURS PROCEDES DE PRODUCTION
  申请人：BOEHRINGER INGELHEIM PHARMA

  公开号：WO2004024702A1

  公开（公告）日：2004-03-25

  Die vorliegende Erfindung betrifft Carbonsäureamid-Verbindungen der allgemeinen Formel (I), in der die Gruppen und Reste A, B, W, X, Y, Z, R1, R2, R3 und k die in Anspruch 1 angegebenen Bedeutungen aufweisen. Ferner betrifft die Erfindung Verfahren zur Herstellung der zuvor genannten Carbonsäureamide sowie Arzneimittel enthaltend mindestens ein erfindungsgemässes Carbonsäureamid. Auf Grund der MCH-Rezeptor antagonistischen Aktivität eignen sich die erfindungsgemässen Arzneimittel zur Behandlung von metabolischen Störungen und/oder Essstörungen, insbesondere von Obesitas, Bulimie, Anorexie, Hyperphagia und Diabetes.
• [EN] MELANIN-CONCENTRATING HORMONE RECEPTOR ANTAGONISTS AND COMPOSITIONS AND METHODS RELATED THERETO<br/>[FR] ANTAGONISTES DU RECEPTEUR DE L'HORMONE CONCENTRANT LA MELANINE ET COMPOSITIONS ET METHODES ASSOCIEES
  申请人：NEUROCRINE BIOSCIENCES INC

  公开号：WO2004080411A2

  公开（公告）日：2004-09-23

  Melanin-concentrating hormone (MCH) receptor antagonists are disclosed having utility for the treatment of MCH receptor-based disorders such as obesity. The compounds of this invention have the following structure formula (I): including stereoisomers and pharmaceutically acceptable salts thereof, wherein n, R1, R2, R3, R4, R5, and R6 are as defined herein. Pharmaceutical compositions containing a compound of this invention, as well as methods relating to the use thereof, are also disclosed.