3-(3-氯苯基)-5-异噁唑甲胺 | 885273-50-7

• 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: 3-(3-氯苯基)-5-异噁唑甲胺
• 中文别名: 3-(3-氯苯基)-5-异恶唑甲胺；(3-(3-氯苯基)异恶唑-5-基)甲胺
• 英文名称: (3-(3-chlorophenyl)isoxazol-5-yl)methanamine
• 英文别名: 3-m-chlorophenyl-5-aminomethyl-isoxazole；[3-(3-chlorophenyl)-1,2-oxazol-5-yl]methanamine
• CAS: 885273-50-7
• 化学式: C₁₀H₉ClN₂O
• 分子量: 208.647
• InChiKey: HEGWLLFZCBEGJE-UHFFFAOYSA-N

物化性质

• 沸点：
  373.5±32.0 °C(Predicted)
• 密度：
  1.282±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  1.6
• 重原子数：
  14
• 可旋转键数：
  2
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.1
• 拓扑面积：
  52
• 氢给体数：
  1
• 氢受体数：
  3

安全信息

• 海关编码：
  2934999090

反应信息

• 作为反应物：
  描述：

  3-(3-氯苯基)-5-异噁唑甲胺 、 3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzoic acid 在 N,N-二异丙基乙胺 作用下， 以 四氢呋喃 为溶剂， 反应 18.0h， 生成 N-{[3-(3-chlorophenyl)isoxazol-5-yl]methyl}-3-methoxy-4-(4-methyl-1H-imidazol-1-yl)benzamide
  参考文献：
  名称：

  Design and synthesis of dihydrobenzofuran amides as orally bioavailable, centrally active γ-secretase modulators

  摘要：

  We report the discovery and optimization of a novel series of dihydrobenzofuran amides as gamma-secretase modulators (GSMs). Strategies for aligning in vitro potency with drug-like physicochemical properties and good microsomal stability while avoiding P-gp mediated efflux are discussed. Lead compounds such as 35 and 43 have moderate to good in vitro potency and excellent selectivity against Notch. Good oral bioavailability was achieved as well as robust brain A beta 42 lowering activity at 100 mg/kg po dose. (C) 2012 Elsevier Ltd. All rights reserved.

  DOI：

  10.1016/j.bmcl.2012.02.059

文献信息

• [EN] COMPOUNDS<br/>[FR] COMPOSÉS
  申请人：UCL BUSINESS LTD

  公开号：WO2020043866A1

  公开（公告）日：2020-03-05

  A compound for use in the treatment of a disease ameliorated by the inhibition of Notum of formula (I): (I)

  一种用于治疗通过抑制公式（I）中的Notum改善的疾病的化合物：（I）
• Glycyrrhetinic Acid-30-Amide Derivatives and Their Use
  申请人：Wang Jianwu

  公开号：US20080214636A1

  公开（公告）日：2008-09-04

  The present invention relates to the field of a medicine for treating diseases associated with inflammation, immunity or infection, and in particular, to glycyrrhetinic acid-30-amide derivatives of general formula I and their preparation, and a pharmaceutical composition containing the same. Said derivatives and composition exhibit anti-inflammatory, analgesic, anti-allergic, cough-preventing, liver-protecting and anti-viral properties, wherein each group is as defined in the description.

  本发明涉及用于治疗与炎症、免疫或感染相关的疾病的药物领域，特别是涉及一般式I的甘草酸-30-酰胺衍生物及其制备方法和含有它们的制药组合物。所述衍生物和组合物具有抗炎、镇痛、抗过敏、止咳、保护肝脏和抗病毒性质，其中每个基团如描述中所定义。
• GLYCYRRHETINIC ACID-30-AMIDE DERIVATIVES AND THE USES THEREOF
  申请人：TIANJIN INSTITUTE OF PHARMACEUTICAL RESEARCH

  公开号：EP1935892B1

  公开（公告）日：2010-08-11
• Discovery of a potent and selective small molecule hGPR91 antagonist
  作者：Debnath Bhuniya、Dhananjay Umrani、Bhavesh Dave、Deepak Salunke、Gagan Kukreja、Jayasagar Gundu、Minakshi Naykodi、Nadim S. Shaikh、Prasad Shitole、Santosh Kurhade、Siddhartha De、Sreemita Majumdar、Srinivasa B. Reddy、Suhas Tambe、Yogesh Shejul、Anita Chugh、Venkata P. Palle、Kasim A. Mookhtiar、Doris Cully、Joseph Vacca、Prasun K. Chakravarty、Ravi P. Nargund、Samuel D. Wright、Michael P. Graziano、Sheo B. Singh、Sophie Roy、Tian-Quan Cai

  DOI：10.1016/j.bmcl.2011.04.091

  日期：2011.6

  GPR91, a 7TM G-Protein-Coupled Receptor, has been recently deorphanized with succinic acid as its endogenous ligand. Current literature indicates that GPR91 plays role in various pathophysiology including renal hypertension, autoimmune disease and retinal angiogenesis. Starting from a small molecule high-throughput screening hit 1 (hGPR91 IC(50): 0.8 mu M)-originally synthesized in Merck for Bradykinin B(1) Receptor (BK(1)R) program, systematic structure-activity relationship study led us to discover potent and selective hGPR91 antagonists e.g. 2c, 4c, and 5g (IC(50): 7-35 nM; >1000 fold selective against hGPR99, a closest related GPCR; > 100 fold selective in Drug Matrix screening). This initial work also led to identification of two structurally distinct and orally bio-available lead compounds: 5g (%F: 26) and 7e (IC(50): 180 nM; > 100 fold selective against hGPR99; %F: 87). A rat pharmacodynamic assay was developed to characterize the antagonists in vivo using succinate induced increase in blood pressure. Using two representative antagonists, 2c and 4c, the GPR91 target engagement was subsequently demonstrated using the designed pharmacodynamic assay. (C) 2011 Elsevier Ltd. All rights reserved.
• COMPOUNDS
  申请人：UCL Business Ltd

  公开号：EP3843844A1

  公开（公告）日：2021-07-07