3-(acetylamino-methyl)-benzoic acid | 777-69-5

• 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-(acetylamino-methyl)-benzoic acid
• 英文别名: 3-(Acetylamino-methyl)-benzoesaeure；3-(Acetamidomethyl)benzoic acid
• CAS: 777-69-5
• 化学式: C₁₀H₁₁NO₃
• mdl: MFCD11587639
• 分子量: 193.202
• InChiKey: IMUIAYCGLVNRQG-UHFFFAOYSA-N

物化性质

• 熔点：
  162-164 °C
• 沸点：
  479.4±38.0 °C(Predicted)
• 密度：
  1.228±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  14
• 可旋转键数：
  3
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.2
• 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-(acetylamino-methyl)-benzoic acid 生成 4-硝基苯基-1,3-二甲酸
  参考文献：
  名称：

  Röntgenkontrastmittel. 6. Mitteilung. Jodierte Derivate der 3-Aminomethyl-benzoesäure

  摘要：

  AbstractA number of mono‐ and of diacylated 3‐aminomethyl‐5‐amino‐2,4,6‐triiodobenzoic acids have been synthesized for evaluation as X‐ray contrast agents. 3‐Acetamidomethyl‐5‐acetamido‐2,4,6‐triiodobenzoic acid seems to be a promising urographic agent [1].

  DOI：

  10.1002/hlca.19650480126
• 作为产物：
  描述：

  3-(氨甲基)苯甲酸 、 乙酸酐 在 4-二甲氨基吡啶 、 三乙胺 作用下， 以 二氯甲烷 为溶剂， 反应 4.0h， 以59%的产率得到3-(acetylamino-methyl)-benzoic acid
  参考文献：
  名称：

  Design and Synthesis of Benzoic Acid Derivatives as Influenza Neuraminidase Inhibitors Using Structure-Based Drug Design

  摘要：

  A series of 94 benzoic acid derivatives was synthesized and tested for its ability to inhibit influenza neuraminidase. The enzyme-inhibitor complex structure was determined by X-ray crystallographic analysis for compounds which inhibited the enzyme. The most potent compound tested in vitro, 5 (4-(acetylamino)-3-guanidinobenzoic acid), had an IC50 = 2.5 x 10(-6) M against N9 neuraminidase. Compound 5 was oriented in the active site of the neuraminidase ina manner that was not predicted from the reported active site binding of GANA (4) with neuraminidase. In a mouse model of influenza, 5 did not protect the mice from weight loss due to the influenza virus when dosed intranasally.

  DOI：

  10.1021/jm970479e

文献信息

• [EN] HETEROARYL COMPOUNDS AS IRAK INHIBITORS AND USES THEREOF<br/>[FR] COMPOSÉS HÉTÉROARYLES SERVANT D'INHIBITEURS D'IRAK, ET LEURS UTILISATIONS
  申请人：MERCK PATENT GMBH

  公开号：WO2017049068A1

  公开（公告）日：2017-03-23

  The present invention relates to compounds of Formula (I) and pharmaceutically acceptable compositions thereof, useful as IRAK inhibitors.

  本发明涉及式(I)化合物及其药用可接受的组合物，作为IRAK抑制剂。
• [EN] LYSYL OXIDASE-LIKE 2 INHIBITORS AND USES THEREOF<br/>[FR] INHIBITEURS DE LA LYSYL OXYDASE-LIKE 2 ET UTILISATIONS DESDITS INHIBITEURS
  申请人：PHARMAKEA INC

  公开号：WO2016144702A1

  公开（公告）日：2016-09-15

  Described herein are compounds that are LOXL2 inhibitors, methods of making such compounds, pharmaceutical compositions and medicaments comprising such compounds, and methods of using such compounds in the treatment of conditions, diseases, or disorders associated with LOXL2 activity.

  本文描述了一些LOXL2抑制剂化合物，制备这些化合物的方法，包括这些化合物的药物组合物和药物剂以及在治疗与LOXL2活性相关的疾病、疾病或紊乱的方法。
• Indoline derivatives substituted in the 6 position, their preparation and their use as medicaments
  申请人：Roth Juergen Gerald

  公开号：US20050043389A1

  公开（公告）日：2005-02-24

  The present invention relates to indolinone derivatives, substituted in the 6-position, of the formula in which R 1 to R 6 and X are as defined in claim 1, to their tautomers, enantiomers, diastereomers, to their mixtures and to their salts, in particular their physiologically acceptable salts, which have useful pharmacological properties, in particular in inhibiting action on various receptor tyrosine kinases and on the proliferation of endothelial cells and various tumour cells, to medicaments comprising these compounds, to their use and to processes for their preparation.

  本发明涉及6-位取代的吲哚酮衍生物，其化学式为其中R1至R6和X如权利要求1中定义的，以及它们的互变异构体、对映体、顺反异构体、它们的混合物和它们的盐，特别是它们的生理上可接受的盐，具有有用的药理特性，特别是在抑制各种受体酪氨酸激酶的作用和对内皮细胞和各种肿瘤细胞的增殖方面，在包括这些化合物的药物、它们的使用和制备它们的方法方面。
• Indolinone derivatives substituted in the 6 position, the preparation thereof and their use as pharmaceutical compositions
  申请人：Heckel Armin

  公开号：US20060194813A1

  公开（公告）日：2006-08-31

  The present invention relates to indolinone derivatives substituted in the 6 position of general formula wherein R 1 to R 6 and X are defined as in claim 1 , the tautomers, enantiomers, diastereomers, mixtures thereof and the salts thereof, particularly the physiologically acceptable salts thereof, which have valuable pharmacological properties, in particular an inhibiting effect on various receptor tyrosine kinases and on the proliferation of endothelial cells and various tumour cells, pharmaceutical compositions containing these compounds, their use and processes for preparing them.

  本发明涉及一种在通式中6位取代的吲哚酮衍生物，其中R1至R6和X如权利要求1所定义，其互变异构体、对映异构体、顺反异构体、混合物及其盐，特别是其生理上可接受的盐，具有有价值的药理特性，特别是对各种受体酪氨酸激酶和内皮细胞以及各种肿瘤细胞的增殖具有抑制作用，包含这些化合物的制药组合物，它们的用途和制备过程。
• INDOLINE DERIVATIVES SUBSTITUTED IN THE 6 POSITION, THEIR PREPARATION AND THEIR USE AS MEDICAMENTS
  申请人：Roth Juergen Gerald

  公开号：US20070004757A1

  公开（公告）日：2007-01-04

  The present invention relates to indolinone derivatives, substituted in the 6-position, of the formula in which R 1 to R 6 and X are as defined in Claim 1 , to their tautomers, enantiomers, diastereomers, to their mixtures and to their salts, in particular their physiologically acceptable salts, which have useful pharmacological properties, in particular in inhibiting action on various receptor tyrosine kinases and on the proliferation of endothelial cells and various tumour cells, to medicaments comprising these compounds, to their use and to processes for their preparation.

  本发明涉及6-位取代的吲哚酮衍生物，其化学式为其中R1至R6和X如权利要求1所定义，以及它们的互变异构体、对映异构体、非对映异构体、混合物和盐，特别是其生理上可接受的盐，具有有用的药理学性质，特别是在抑制各种受体酪氨酸激酶和内皮细胞以及各种肿瘤细胞的增殖方面，以及包含这些化合物的药物、它们的用途和制备方法。