3-((4-iodophenyl)amino)-3-oxopropanoic acid | 90416-88-9

• 分子结构分类: 有机化合物 - 苯类化合物 - 苯和取代衍生物
• 英文名称: 3-((4-iodophenyl)amino)-3-oxopropanoic acid
• 英文别名: 4-iodoanilino-3-oxopropionic acid；N-(4-iodo-phenyl)-malonamic acid；p-Jod-malonanilsaeure；3-(4-iodoanilino)-3-oxopropanoic acid
• CAS: 90416-88-9
• 化学式: C₉H₈INO₃
• 分子量: 305.072
• InChiKey: UJHSNFKCBJUMQQ-UHFFFAOYSA-N

物化性质

• 熔点：
  162 °C (decomp)
• 沸点：
  507.6±35.0 °C(Predicted)
• 密度：
  1.959±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.11
• 拓扑面积：
  66.4
• 氢给体数：
  2
• 氢受体数：
  3

反应信息

• 作为反应物：
  描述：

  3-((4-iodophenyl)amino)-3-oxopropanoic acid 在 二氢吡啶 、 三氯氧磷 作用下， 以 吡啶 、 乙腈 为溶剂， 反应 25.0h， 生成 4-((2,4-dichloro-6-iodoquinoline-3-yl)methyl)-N,N-dimethylaniline
  参考文献：
  名称：

  [EN] METHYLENE LINKED QUINOLINYL MODULATORS OF ROR-GAMMA-T
  [FR] MODULATEURS QUINOLINYLE À LIAISON MÉTHYLÈNE DE ROR-GAMMA-T

  摘要：

  本发明包括公式(I)的化合物。其中：R1、R2、R3、R4、R5、R6、R7、R8和R9在说明书中定义。本发明还包括治疗或改善综合症、障碍或疾病的方法，其中所述综合症、障碍或疾病为类风湿性关节炎或银屑病。本发明还包括通过管理一个治疗有效量的至少一个权利要求1的化合物来调节哺乳动物中的RORγt活性的方法。

  公开号：

  WO2015057205A1
• 作为产物：
  描述：

  对碘苯胺 在 甲醇 、 三乙胺 作用下， 以 四氢呋喃 、 乙酸乙酯 为溶剂， 反应 0.5h， 生成 3-((4-iodophenyl)amino)-3-oxopropanoic acid
  参考文献：
  名称：

  Discovery, Synthesis, and Biological Evaluation of Thiazoloquin(az)olin(on)es as Potent CD38 Inhibitors

  摘要：

  A series of thiazoloquin(az)olinones were synthesized and found to have potent inhibitory activity against CD38. Several of these compounds were also shown to have good pharmacokinetic properties and demonstrated the ability to elevate NAD levels in plasma, liver, and muscle tissue. In particular, compound 78c was given to diet induced obese (DIO) C57Bl6 mice, elevating NAD > 5-fold in liver and >1.2-fold in muscle versus control animals at a 2 h time point. The compounds described herein possess the most potent CD38 inhibitory activity of any small molecules described in the literature to date. The inhibitors should allow for a more detailed assessment of how NAD elevation via CD38 inhibition affects physiology in NAD deficient states.

  DOI：

  10.1021/jm502009h

文献信息

• METHYLENE LINKED QUINOLINYL MODULATORS OF RORyt
  申请人：Janssen Pharmaceutica NV

  公开号：US20150105366A1

  公开（公告）日：2015-04-16

  The present invention comprises compounds of Formula I. wherein: R 1 , R 2 , R 3 , R 4 , R 5 , R 6 , R 7 , R 8 , and R 9 are defined in the specification. The invention also comprises a method of treating or ameliorating a syndrome, disorder or disease, wherein said syndrome, disorder or disease is rheumatoid arthritis or psoriasis. The invention also comprises a method of modulating RORγt activity in a mammal by administration of a therapeutically effective amount of at least one compound of claim 1.

  本发明包括式I的化合物。 其中： R1、R2、R3、R4、R5、R6、R7、R8和R9在说明书中定义。 本发明还包括治疗或改善综合征、紊乱或疾病的方法，其中所述综合征、紊乱或疾病为类风湿性关节炎或银屑病。本发明还包括通过给予治疗有效量的至少一个权利要求1的化合物，来调节哺乳动物中RORγt活性的方法。
• [EN] 6,6-FUSED HETEROARYL DERIVATIVES AS MATRIX METALLOPROTEINASE INHIBITORS<br/>[FR] DERIVES D'HETEROARYLES FUSIONNES EN 6,6 UTILISES COMME INHIBITEURS DE METALLOPROTEASES MATRICIELLES
  申请人：WARNER LAMBERT CO

  公开号：WO2004014388A1

  公开（公告）日：2004-02-19

  This invention provides compounds defined by Formula (I) or a pharmaceutically acceptable salt thereof, wherein R?l, Q, Yl, Y2, Y3Y, R2a, R2b, R5¿, and n are as defined in the specification. The invention also provides pharmaceutical compositions comprising a compound of Formula (I) and the use of the compounds of Formula (I) as matrix metalloproteinase inhibitors.

  本发明提供了公式（I）或其药学上可接受的盐所定义的化合物，其中R?l，Q，Yl，Y2，Y3Y，R2a，R2b，R5¿和n如规范中所定义。本发明还提供了包含公式（I）化合物的制药组合物，并且提供了将公式（I）化合物用作基质金属蛋白酶抑制剂的用途。
• 6,6-Fused heteroaryl derivatives as matrix metalloproteinase inhibitors
  申请人：——

  公开号：US20040043985A1

  公开（公告）日：2004-03-04

  This invention provides compounds defined by Formula I 1 or a pharmaceutically acceptable salt thereof, wherein R 1 , Q, Y 1 , Y 2 , Y 3 , R 2a , R 2b , R 5 , and n are as defined in the specification. The invention also provides pharmaceutical compositions comprising a compound of Formula I, or a pharmaceutically acceptable salt thereof, as defined in the specification, together with a pharmaceutically acceptable carrier, diluent, or excipient. The invention also provides methods of inhibiting an MMP-13 enzyme in an animal, comprising administering to the animal a compound of Formula I, or a pharmaceutically acceptable salt thereof. The invention also provides methods of treating a disease mediated by an MMP-13 enzyme in a patient, comprising administering to the patient a compound of Formula I, or a pharmaceutically acceptable salt thereof, either alone or in a pharmaceutical composition. The invention also provides methods of treating diseases such as heart disease, multiple sclerosis, osteo- and rheumatoid arthritis, arthritis other than osteo- or rheumatoid arthritis, cardiac insufficiency, inflammatory bowel disease, heart failure, age-related macular degeneration, chronic obstructive pulmonary disease, asthma, periodontal diseases, psoriasis, atherosclerosis, and osteoporosis in a patient, comprising administering to the patient a compound of Formula I, or a pharmaceutically acceptable salt thereof, either alone or in a pharmaceutical composition. The invention also provides combinations, comprising a compound of Formula I, or a pharmaceutically acceptable salt thereof, together with another pharmaceutically active component as described in the specification.

  本发明提供了由公式I1定义的化合物或其药学上可接受的盐，其中R1、Q、Y1、Y2、Y3、R2a、R2b、R5和n如规范中所定义。本发明还提供了药学组合物，包括由规范中定义的公式I的化合物或其药学上可接受的盐以及药学上可接受的载体、稀释剂或赋形剂。本发明还提供了在动物体内抑制MMP-13酶的方法，包括向动物体内给予公式I的化合物或其药学上可接受的盐。本发明还提供了治疗由MMP-13酶介导的疾病的方法，包括向患者内给予公式I的化合物或其药学上可接受的盐，单独或在药学组合物中。本发明还提供了治疗心脏病、多发性硬化症、骨关节炎和类风湿性关节炎、除骨关节炎或类风湿性关节炎之外的关节炎、心力衰竭、炎性肠病、年龄相关性黄斑变性、慢性阻塞性肺病、哮喘、牙周疾病、银屑病、动脉粥样硬化和骨质疏松症的方法，包括向患者内给予公式I的化合物或其药学上可接受的盐，单独或在药学组合物中。本发明还提供了组合物，包括公式I的化合物或其药学上可接受的盐，以及规范中描述的另一种药学活性成分。
• Methylene linked quinolinyl modulators of RORγt
  申请人：Janssen Pharmaceutica NV

  公开号：US09284308B2

  公开（公告）日：2016-03-15

  The present invention comprises compounds of Formula I. wherein: R1, R2, R3, R4, R5, R6, R7, R8, and R9 are defined in the specification. The invention also comprises a method of treating or ameliorating a syndrome, disorder or disease, wherein said syndrome, disorder or disease is rheumatoid arthritis or psoriasis. The invention also comprises a method of modulating RORγt activity in a mammal by administration of a therapeutically effective amount of at least one compound of claim 1.

  本发明涉及式I的化合物，其中：R1、R2、R3、R4、R5、R6、R7、R8和R9在规范中定义。本发明还涉及一种治疗或改善综合症、疾病或疾病的方法，其中所述综合症、疾病或疾病为风湿性关节炎或银屑病。本发明还涉及一种通过给哺乳动物施用至少一种权利要求1的化合物的治疗有效量来调节RORγt活性的方法。
• Novel coumarin-3-(N-aryl)carboxamides arrest breast cancer cell growth by inhibiting ErbB-2 and ERK1
  作者：Natala Srinivasa Reddy、Kiranmai Gumireddy、Muralidhar R. Mallireddigari、Stephen C. Cosenza、Padmavathi Venkatapuram、Stanley C. Bell、E. Premkumar Reddy、M.V. Ramana Reddy

  DOI：10.1016/j.bmc.2005.02.051

  日期：2005.5

  A series of novel coumarin carboxamides were synthesized, and their tumor cell cytotoxic activity was investigated. These compounds specifically inhibited the growth of cancer cells that have a high level of ErbB-2 expression. Immunoprecipitation analysis of the cell lysates prepared from carboxamide treated cancer cells showed the inhibition of ErbB-2 phosphorylation suggesting the interaction of these compounds with ErbB-2 receptor. The down regulation of the kinase activity was further confirmed by performing in vitro kinase assay with recombinant ErbB-2 incubated with carboxamides. The inhibition of ErbB-2 phosphorylation correlated with down-regulation of ERK1 MAP kinase activation that is involved in proliferative signaling pathway. Furthermore, the cell-killing activity of many of these inhibitors is restricted to tumor cells with no demonstrable cytotoxicity against normal human fibroblasts suggesting that these compounds are tumor-specific. (c) 2005 Elsevier Ltd. All rights reserved.