4-carbonyl-amino-3-hydroxybenzoic acid | 773056-90-9

• 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: 4-carbonyl-amino-3-hydroxybenzoic acid
• 英文别名: 4-Carbamoyl-3-hydroxybenzoic acid
• CAS: 773056-90-9
• 化学式: C₈H₇NO₄
• 分子量: 181.148
• InChiKey: XWEKVGNCIVAHAF-UHFFFAOYSA-N

物化性质

• 沸点：
  432.1±40.0 °C(Predicted)
• 密度：
  1.521±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.9
• 重原子数：
  13
• 可旋转键数：
  2
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.0
• 拓扑面积：
  101
• 氢给体数：
  3
• 氢受体数：
  4

反应信息

• 作为反应物：
  描述：

  4-carbonyl-amino-3-hydroxybenzoic acid 在 N-乙基吗啉 、 盐酸 、 sodium hydroxide 、 O-[(ethoxycarbonyl)cyanomethyleneamino]-N,N,N',N'-tetramethyluronium tetrafluoroborate 、 PPh₃-polystyrene 、 偶氮二甲酸二乙酯 作用下， 以 四氢呋喃 、 1,4-二氧六环 、 N,N-二甲基甲酰胺 为溶剂， 反应 17.0h， 生成 3-Oxybenzamide 36
  参考文献：
  名称：

  Structural Requirements for Factor Xa Inhibition by 3-Oxybenzamides with Neutral P1 Substituents:  Combining X-ray Crystallography, 3D-QSAR, and Tailored Scoring Functions

  摘要：

  The design, synthesis, and structure-activity relationship of 3-oxybenzamides as potent inhibitors of the coagulation protease factor Xa are described on the basis of X-ray structures, privileged structure motifs, and SAR information. A total of six X-ray structures of fXa/inhibitor complexes led us to identify the major protein-ligand interactions. The binding mode is characterized by a lipophilic dichlorophenyl substituent interacting with Tyr228 in the protease S1 pocket, while polar parts are accommodated in S4. This alignment in combination with docking allowed derivation of 3D-QSAR models and tailored scoring functions to rationalize biological affinity and provide guidelines for optimization. The resulting models showed good correlation coefficients and predictions of external test sets. Furthermore, they correspond to binding site topologies in terms of steric, electrostatic, and hydrophobic complementarity. Two approaches to derive tailored scoring functions combining binding site and ligand information led to predictive models with acceptable predictions of the external set. Good correlations to experimental affinities were obtained for both AFMoC (adaptation of fields for molecular comparison) and the novel TScore function. The SAR information from 3D-QSAR and tailored scoring functions agrees with all experimental data and provides guidelines and reasonable activity estimations for novel fXa inhibitors.

  DOI：

  10.1021/jm049187l
• 作为产物：
  描述：

  Methyl 4-carbamoyl-3-hydroxybenzoate 在 水 、 lithium hydroxide 作用下， 以 四氢呋喃 为溶剂， 反应 4.0h， 生成 4-carbonyl-amino-3-hydroxybenzoic acid
  参考文献：
  名称：

  MONOMERS CAPABLE OF DIMERIZING IN AN AQUEOUS SOLUTION, AND METHODS OF USING SAME

  摘要：

  本发明描述了在水中介质中与一个、两个、三个或更多其他单体接触时能够形成具有生物学用途的多聚体的单体。在一方面，这样的单体可能能够在水介质中（例如，体内）与另一个单体结合形成多聚体（例如，二聚体）。考虑的单体可能包括一个配体部分、一个连接元素和一个连接器元素，连接器元素连接配体部分和连接元素。在水介质中，这样的考虑单体可能通过每个连接元素相互连接，因此可能能够实质上同时调节一个或多个生物分子，例如，调节蛋白质上的两个或多个结合域，或者调节不同蛋白质上的结合域。

  公开号：

  US20140194383A1

文献信息

• Antagonists of MCP-1 function and methods of use thereof
  申请人：——

  公开号：US20030092728A1

  公开（公告）日：2003-05-15

  Chemical compounds which are antagonists of Monocyte Chemoattractant Protein-1 (MCP-1) function, pharmaceutical compositions comprising these compounds, methods of treatment employing these compounds and compositions, and processes for preparing these compounds. The compounds are useful in the prevention or treatment of chronic or acute inflammatory or autoimmune diseases, especially those associated with aberrant lymphocyte or monocyte accumulation such as arthritis, asthma, atherosclerosis, diabetic nephropathy, inflammatory bowel disease, Orohn's disease, multiple sclerosis, nephritis, pancreatitis, pulmonary fibrosis, psoriasis, restenosis, and transplant rejection.

  以下是您请求的翻译结果： 对单核细胞趋化蛋白-1（MCP-1）功能具有拮抗作用的化学化合物，包含这些化合物的药物组合物，使用这些化合物和组合物进行治疗的方法，以及制备这些化合物的方法。这些化合物可用于预防或治疗慢性或急性炎症或自身免疫性疾病，尤其是那些与异常淋巴细胞或单核细胞积聚相关的疾病，如关节炎、哮喘、动脉粥样硬化、糖尿病肾病、炎症性肠病、克罗恩病、多发性硬化症、肾炎、胰腺炎、肺纤维化、银屑病、再狭窄和移植排斥。
• Discovery of thiadiazoles as a novel structural class of potent and selective PDE7 inhibitors. Part 1: Design, synthesis and structure–activity relationship studies
  作者：Fabrice Vergne、Patrick Bernardelli、Edwige Lorthiois、Nga Pham、Emmanuelle Proust、Chrystelle Oliveira、Abdel-Kader Mafroud、Frederique Royer、Roger Wrigglesworth、Jennifer Schellhaas、Mark Barvian、François Moreau、Moulay Idrissi、Anita Tertre、Bernadette Bertin、Magali Coupe、Patrick Berna、Patricia Soulard

  DOI：10.1016/j.bmcl.2004.07.008

  日期：2004.9

  The synthesis and SAR studies of a series of structurally novel small molecule inhibitors of PDE7 are discussed. The best compounds from the series displayed low nanomolar inhibitory activity and are selective versus PDE4.

  讨论了一系列结构新颖的PDE7小分子抑制剂的合成和SAR研究。该系列中最好的化合物显示出较低的纳摩尔抑制活性，并且相对于PDE4具有选择性。
• Carboxylic acid derivatives having retinoic acid-like activity
  申请人：Shudo, Koichi, Prof. Dr.

  公开号：EP0617020A1

  公开（公告）日：1994-09-28

  Carboxylic acid derivatives having potent retinoid-type pharmacological activities are disclosed. The compounds disclosed are represented by the following formula: wherein R¹, R², and R³ independently represent a hydrogen atom or an alkyl group with the exception that all of R¹, R², and R³ do not simultaneously represent hydrogen atoms and R¹ together with R² optionally represent a cyclic structure formed by the combination thereof; R⁴ represents a hydrogen atom or an alkyl group; X represents a nitrogen atom or C-OH; and A represents -CO-NH- or -NH-CO-.

  揭示了具有强效视黄醇类药理活性的羧酸衍生物。所揭示的化合物由以下公式表示：其中R¹、R²和R³独立地代表氢原子或烷基基团，除非R¹、R²和R³中的所有原子同时代表氢原子，且R¹和R²一起可选地代表由它们的组合形成的环结构；R⁴代表氢原子或烷基基团；X代表氮原子或C-OH；A代表-CO-NH-或-NH-CO-。
• INHIBITORS OF AKT ACTIVITY
  申请人：Merck Sharp & Dohme Corp.

  公开号：EP2406250A1

  公开（公告）日：2012-01-18
• US5420145A
  申请人：——

  公开号：US5420145A

  公开（公告）日：1995-05-30