IK682 | 478911-60-3

• 分子结构分类: 有机化合物 - 有机杂环化合物 - 吡咯烷类
• 英文名称: IK682
• 英文别名: (2R)-N-hydroxy-2-[(3S)-3-methyl-3-{4-[(2-methylquinolin-4-yl)methoxy]phenyl}-2-oxopyrrolidin-1-yl]propanamide；(2R)-N-hydroxy-2-[(3S)-3-methyl-3-[4-[(2-methylquinolin-4-yl)methoxy]phenyl]-2-oxopyrrolidin-1-yl]propanamide
• CAS: 478911-60-3
• 化学式: C₂₅H₂₇N₃O₄
• 分子量: 433.507
• InChiKey: YDMIPBHQKFOFQW-NSYGIPOTSA-N

计算性质

• 辛醇/水分配系数(LogP)：
  3.2
• 重原子数：
  32
• 可旋转键数：
  6
• 环数：
  4.0
• sp3杂化的碳原子比例：
  0.32
• 拓扑面积：
  91.8
• 氢给体数：
  2
• 氢受体数：
  5

反应信息

• 作为产物：
  描述：

  4-苄氧基苯基乙酸甲酯 在 palladium dihydroxide 氢氧化钾 、 氢气 、 羟胺 、 sodium hexamethyldisilazane 、 caesium carbonate 、 臭氧 、 溶剂黄146 、 sodium iodide 、 锌 作用下， 以 四氢呋喃 、 甲醇 、 二氯甲烷 、 二甲基亚砜 为溶剂， 反应 9.92h， 生成 IK682
  参考文献：
  名称：

  Discovery of γ-Lactam Hydroxamic Acids as Selective Inhibitors of Tumor Necrosis Factor α Converting Enzyme:  Design, Synthesis, and Structure−Activity Relationships

  摘要：

  New gamma-lactam. TACE inhibitors were designed from known MMP inhibitors. A homology model of TACE was built and examined to identify the S1' site as the key area for TACE selectivity over MMPs. Rational exploration of the P1'-S1' interactions resulted in the discovery of the 3,5-disubstituted benzyl ether as a TACE-selective P1' group. Further optimization led to the discovery of IK682 as a selective and orally bioavailable TACE inhibitor.

  DOI：

  10.1021/jm0255670

文献信息

• UTILIZATION OF TACE INHIBITORS FOR THE TREATMENT OF ACNE
  申请人：AUBERT JÉRÔME

  公开号：US20100168089A1

  公开（公告）日：2010-07-01

  An in vitro method of screening for candidate compounds for the preventive or curative treatment of acne entails determination of the ability of a compound to inhibit the expression or the activity of TACE, and also to the administration of inhibitors of the expression or of the activity of this enzyme, in the treatment of acne.

  一种体外筛选预防或治疗痤疮候选化合物的方法，需要确定化合物抑制TACE（酶）表达或活性的能力，并且使用这种酶表达或活性的抑制剂进行痤疮治疗。
• Role of Proteoglycans in Drug Dependence
  申请人：Sanna Pietro P.

  公开号：US20100199361A1

  公开（公告）日：2010-08-05

  The invention provides methods of preventing or treating drug addiction, or ameliorating the craving for an addictive drug, as well as compounds, peptides, and pharmaceutical compositions that may be used to prevent or treat drug addiction or ameliorate the craving for an addictive drug. The invention also provides methods for identifying agents that may be used to prevent or treat drug addiction, or ameliorate the craving for an addictive drug.
• ROLE OF PROTEOGLYCANS IN DRUG DEPENDENCE
  申请人：SANNA Pietro P.

  公开号：US20140173764A9

  公开（公告）日：2014-06-19

  The invention provides methods of preventing or treating drug addiction, or ameliorating the craving for an addictive drug, as well as compounds, peptides, and pharmaceutical compositions that may be used to prevent or treat drug addiction or ameliorate the craving for an addictive drug. The invention also provides methods for identifying agents that may be used to prevent or treat drug addiction, or ameliorate the craving for an addictive drug.
• REGULATED BIOCIRCUIT SYSTEMS
  申请人：Obsidian Therapeutics, Inc.

  公开号：US20190192691A1

  公开（公告）日：2019-06-27

  The present invention provides regulatable biocircuit systems. Such systems provide modular and tunable protein expression systems in support of the discovery and development of therapeutic modalities.
• US7138264B1
  申请人：——

  公开号：US7138264B1

  公开（公告）日：2006-11-21