2-((4-bromo-3-(diethylsulfamoyl)benzoyl)amino)-benzoic acid | 415703-23-0

• 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: 2-((4-bromo-3-(diethylsulfamoyl)benzoyl)amino)-benzoic acid
• 英文别名: 2-(4-bromo-3-(N,N-diethylsulfamoyl)benzamido)benzoic acid；2-({[4-Bromo-3-(diethylsulfamoyl)phenyl]carbonyl}amino)benzoic acid；2-[[4-bromo-3-(diethylsulfamoyl)benzoyl]amino]benzoic acid
• CAS: 415703-23-0
• 化学式: C₁₈H₁₉BrN₂O₅S
• 分子量: 455.329
• InChiKey: VNOMZKMKBNFCMC-UHFFFAOYSA-N

物化性质

• 密度：
  1.540±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  3.4
• 重原子数：
  27
• 可旋转键数：
  7
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.22
• 拓扑面积：
  112
• 氢给体数：
  2
• 氢受体数：
  6

反应信息

• 作为产物：
  描述：

  4-溴-3-氯磺酰基苯甲酸 在 吡啶 、 sodium hydroxide 、 氯化亚砜 、 N,N-二甲基甲酰胺 作用下， 以 四氢呋喃 、 甲醇 、 乙酸乙酯 为溶剂， 反应 48.0h， 生成 2-((4-bromo-3-(diethylsulfamoyl)benzoyl)amino)-benzoic acid
  参考文献：
  名称：

  基于结构的设计，合成和研究β-酮酰基-酰基载体蛋白合酶III作为潜在抗菌剂的有效抑制剂。

  摘要：

  脂肪酸生物合成对于细菌存活至关重要。该生物合成途径的成分已被确定为开发新型抗菌剂的有吸引力的靶标。FabH，β-酮酰基-ACP合酶III，是特别有吸引力的靶标，因为它是脂肪酸生物合成起始的关键，并且在革兰氏阳性和阴性细菌中高度保守。抑制FabH酶活性的小分子有可能成为一类新型的选择性，无毒，广谱抗菌剂的候选者。利用有关这些高度保守的活性位点的晶体学结构信息和基于结构的药物设计原理，开发了苯甲酰氨基苯甲酸系列化合物作为FabH的有效抑制剂。

  DOI：

  10.1021/jm049141s

文献信息

• CRTH2 Receptor Ligands For Therapeutic Use
  申请人：Ulven Trond

  公开号：US20090105218A1

  公开（公告）日：2009-04-23

  Compounds of formula (I) are useful in the treatment of disease responsive to modulation of CRTH2 receptor activity, wherein: A represents a carboxyl group —COOH, or a carboxyl bioisostere; L1 is a bond, —CH 2 —, —OCH 2 —, —CH 2 CH 2 — or —CH═CH—; L2 is CONH—, —NHCO—, SO 2 NR 1 —, —NR 1 SO 2 wherein R 1 is hydrogen or C 1 -C 3 alkyl, or a divalent radical of formula (X) or (Y), wherein ring Q is a non aromatic heterocyclic ring containing 5 to 7 ring atoms, including the nitrogen shown; L3 is a divalent linker radical of formula -(Alk 1 ) m -(Z) n -(Alk 2 ) p as defined in the description; ring Ar 1 is an optionally substituted divalent phenyl radical or divalent 5- or 6-membered monocyclic heteroaryl radical, in which L1 and the H[B] s L3L2Ar 2 CONH-radical are linked to adjacent ring carbon atoms; ring Ar 2 is an optionally substituted 1,3-phenylene radical, or an optionally substituted divalent 5- or 6-membered monocyclic heteroaryl radical, in which AL1Ar 1 NHCO-radical and the H[B] s L3L2-radical are linked to ring carbon atoms which are not in ortho relationship; ring B is as defined for Ar 2 , or an optionally substituted cycloalkyl, N-pyrrolidinyl, N-piperidinyl or N-azepinyl ring; and s is 0 or 1.

  公式（I）的化合物在治疗对CRTH2受体活性调节敏感的疾病中有用，其中：A代表羧基- COOH或羧基生物同位素; L1是键，-CH2-，-OCH2-，-CH2CH2-或-CH═CH-; L2是CONH-，-NHCO-，SO2NR1-，-NR1SO2其中R1是氢或C1-C3烷基，或式（X）或（Y）的双价基团，其中环Q是含有5至7个环原子的非芳香杂环环，包括所示的氮; L3是式-(Alk1)m-(Z)n-(Alk2)pas所定义的双价连接基团; 环Ar1是可选的取代的双价苯基团或双价的5-或6-成员的单环杂芳基团，其中L1和H[B]sL3L2Ar2CONH基团连接到相邻的环碳原子; 环Ar2是可选的取代的1,3-苯基基团，或可选的取代的双价5-或6-成员的单环杂芳基团，在其中AL1Ar1NHCO基团和H[B]sL3L2基团连接到不处于邻位关系的环碳原子; 环B如Ar2所定义，或可选的取代的环烷基，N-吡咯烷基，N-哌啶基或N-氮杂庚基; s为0或1。
• 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.
• IDENTIFICATION AND TARGETED MODULATION OF GENE SIGNALING NETWORKS
  申请人：CAMP4 THERAPEUTICS CORPORATION

  公开号：US20210254056A1

  公开（公告）日：2021-08-19

  The present invention provides methods and compositions for the evaluation, alteration and/or optimization of gene signaling. Methods and systems are also provided which exploit the information generated in the identification of new targets and non-canonical signaling pathways.
• Structure-Based Design, Synthesis, and Study of Potent Inhibitors of β-Ketoacyl-acyl Carrier Protein Synthase III as Potential Antimicrobial Agents
  作者：Zhe Nie、Carin Perretta、Jia Lu、Ying Su、Stephen Margosiak、Ketan S. Gajiwala、Joseph Cortez、Victor Nikulin、Kraig M. Yager、Krzysztof Appelt、Shaosong Chu

  DOI：10.1021/jm049141s

  日期：2005.3.1

  for the development of new antibacterial agents. FabH, beta-ketoacyl-ACP synthase III, is a particularly attractive target, since it is central to the initiation of fatty acid biosynthesis and is highly conserved among Gram-positive and -negative bacteria. Small molecules that inhibit FabH enzymatic activity have the potential to be candidates within a novel class of selective, nontoxic, broad-spectrum

  脂肪酸生物合成对于细菌存活至关重要。该生物合成途径的成分已被确定为开发新型抗菌剂的有吸引力的靶标。FabH，β-酮酰基-ACP合酶III，是特别有吸引力的靶标，因为它是脂肪酸生物合成起始的关键，并且在革兰氏阳性和阴性细菌中高度保守。抑制FabH酶活性的小分子有可能成为一类新型的选择性，无毒，广谱抗菌剂的候选者。利用有关这些高度保守的活性位点的晶体学结构信息和基于结构的药物设计原理，开发了苯甲酰氨基苯甲酸系列化合物作为FabH的有效抑制剂。