5-氨基甲酰-2-氯苯硼酸 | 1150114-35-4

• 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: 5-氨基甲酰-2-氯苯硼酸
• 中文别名: 5-氨基甲酰基-2-氯苯基硼酸
• 英文名称: 5-carbamoyl-2-chlorophenylboronic acid
• 英文别名: (5-carbamoyl-2-chlorophenyl)boronic acid
• CAS: 1150114-35-4
• 化学式: C₇H₇BClNO₃
• mdl: MFCD11855836
• 分子量: 199.401
• InChiKey: NXJCQEROEZKOJW-UHFFFAOYSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  0.81
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  83.6
• 氢给体数：
  3
• 氢受体数：
  3

安全信息

• 海关编码：
  2931900090

反应信息

• 作为反应物：
  描述：

  、 5-氨基甲酰-2-氯苯硼酸 在 (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride 、 caesium carbonate 作用下， 以 水 、 N,N-二甲基甲酰胺 为溶剂， 反应 3.0h， 以50%的产率得到N-[4-(5-carbamoyl-2-chlorophenyl)-2-(2,2,2-trifluoroethoxy)phenyl]-2-chloro-6-fluoro-N-(trideuteriomethyl)benzamide
  参考文献：
  名称：

  Discovery of biaryl carboxylamides as potent RORγ inverse agonists

  摘要：

  ROR gamma t is a pivotal regulator of a pro-inflammatory gene expression program implicated in the pathology of several major human immune-mediated diseases. Evidence from mouse models demonstrates that genetic or pharmacological inhibition of ROR gamma activity can block the production of pathogenic cytokines, including IL-17, and convey therapeutic benefit. We have identified and developed a biaryl-carboxylamide series of ROR gamma inverse agonists via a structure based design approach. Co-crystal structures of compounds 16 and 48 supported the design approach and confirmed the key interactions with ROR gamma protein; the hydrogen bonding with His479 was key to the significant improvement in inverse agonist effect. The results have shown this is a class of potent and selective ROR gamma inverse agonists, with demonstrated oral bioavailability in rodents. (C) 2015 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2015.05.026

文献信息

• [EN] BIARYL-CONTAINING COMPOUNDS AS INVERSE AGONISTS OF ROR-GAMMA RECEPTORS<br/>[FR] COMPOSÉS CONTENANT BIARYLE COMME AGONISTES INVERSES DE RÉCEPTEURS ROR-GAMMA
  申请人：BIOGEN IDEC INC

  公开号：WO2014008214A1

  公开（公告）日：2014-01-09

  The present invention relates to biaryl-containing inverse agonists of ROR-gamma receptors. The invention also provides pharmaceutical compositions comprising these biaryl- containing inverse agonists, and methods of modulating ROR-gamma receptors using these inverse agonists. Also provided are methods of using biaryl-containing inverse agonists to treat ROR-gamma mediated diseases.

  本发明涉及含有联苯基的ROR-gamma受体的逆激动剂。该发明还提供了包含这些含有联苯基的逆激动剂的药物组合物，以及使用这些逆激动剂调节ROR-gamma受体的方法。同时提供了使用含有联苯基的逆激动剂治疗ROR-gamma介导疾病的方法。
• SUBSTITUTED PHENYLALANINE DERIVATIVES
  申请人：BAYER PHARMA AKTIENGESELLSCHAFT

  公开号：US20160244437A1

  公开（公告）日：2016-08-25

  The invention relates to substituted phenylalanine derivatives and to processes for preparation thereof, and to the use thereof for production of medicaments for the treatment and/or prophylaxis of diseases, especially of cardiovascular disorders and/or severe perioperative blood loss.

  本发明涉及取代苯丙氨酸衍生物及其制备方法，以及将其用于生产用于治疗和/或预防疾病的药物，特别是心血管疾病和/或严重围手术期失血的药物。
• [EN] NEW SPIROCYCLOHEXANE DERIVATIVES, PHARMACEUTICAL COMPOSITIONS CONTAINING THEM AND THEIR USES AS ANTI-APOPTOTIC INHIBITORS<br/>[FR] NOUVEAUX DÉRIVÉS DE SPIROCYCLOHEXANE, COMPOSITIONS PHARMACEUTIQUES LES CONTENANT ET LEURS UTILISATIONS COMME INHIBITEURS ANTI-APOPTOTIQUES
  申请人：SERVIER LAB

  公开号：WO2024008941A1

  公开（公告）日：2024-01-11

  Compounds of Formula (I): wherein R1, R2, R3, R4and are as defined in the description. Medicaments.

  式 (I) 的化合物：其中 R1、R2、R3、R4 和如描述中所定义。药物。
• Discovery of biaryls as RORγ inverse agonists by using structure-based design
  作者：Istvan J. Enyedy、Noel A. Powell、Justin Caravella、Kurt van Vloten、Jianhua Chao、Daliya Banerjee、Douglas Marcotte、Laura Silvian、Andres McKenzie、Victor Sukbong Hong、Jason D. Fontenot

  DOI：10.1016/j.bmcl.2016.03.109

  日期：2016.5

  ROR gamma plays a critical role in controlling a pro-inflammatory gene expression program in several lymphocyte lineages including T cells, gamma delta T cells, and innate lymphoid cells. ROR gamma-mediated inflammation has been linked to susceptibility to Crohn's disease, arthritis, and psoriasis. Thus inverse agonists of ROR gamma have the potential of modulating inflammation. Our goal was to optimize two ROR gamma inverse agonists: T0901317 from literature and 1 that we obtained from internal screening. We used information from internal X-ray structures to design two libraries that led to a new biaryl series. (C) 2016 Elsevier Ltd. All rights reserved.
• WO2023/42879
  申请人：——

  公开号：——

  公开（公告）日：——