3-(FMOC-氨基)-2-萘甲酸 | 372159-75-6

• 物质功能分类: 生物化工 - 生化试剂 - 氨基酸
• 分子结构分类: 有机化合物 - 苯类化合物 - 芴
• 中文名称: 3-(FMOC-氨基)-2-萘甲酸
• 英文名称: N-Fmoc-3-amino-2-naphthoic acid
• 英文别名: 3-Fmoc-napthalene-2-carboxylic acid；Fmoc-3-amino-2-naphthoic acid；3-(9H-fluoren-9-ylmethoxycarbonylamino)naphthalene-2-carboxylic acid
• CAS: 372159-75-6
• 化学式: C₂₆H₁₉NO₄
• 分子量: 409.441
• InChiKey: MSOMSMIPRIHFGS-UHFFFAOYSA-N

物化性质

• 沸点：
  591.7±38.0 °C(Predicted)
• 密度：
  1.365±0.06 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  5.9
• 重原子数：
  31
• 可旋转键数：
  5
• 环数：
  5.0
• sp3杂化的碳原子比例：
  0.08
• 拓扑面积：
  75.6
• 氢给体数：
  2
• 氢受体数：
  4

安全信息

• 危险等级：
  IRRITANT
• 海关编码：
  29225090,2924299090

反应信息

• 作为反应物：
  描述：

  N-甲基哌嗪 、 异硫氰酸苯甲酯 、 3-(FMOC-氨基)-2-萘甲酸 生成 3-Benzyl-2-(4-methyl-piperazin-1-yl)-3H-benzo[g]quinazolin-4-one
  参考文献：
  名称：

  具有三点多样性的喹唑啉-4（3 H）-one的固相合成

  摘要：

  使用固定化的芳基胍开发了一种通用方法，用于固相合成差异取代的喹唑啉-4（3 H）-one。后者是通过用异硫氰酸酯处理聚合物连接的邻氨基苯甲酰胺的氨基，然后在DIC存在下与仲胺偶联而获得的。最终，采用了循环裂解策略，以高收率和纯度获得所需化合物。

  DOI：

  10.1016/s0040-4039(02)01140-1

文献信息

• Systematic Analysis of the Relationship among 3D Structure, Bioactivity, and Membrane Permeability of PF1171F, a Cyclic Hexapeptide with Paralyzing Effects on Silkworms
  作者：Yuichi Masuda、Ren Tanaka、A. Ganesan、Takayuki Doi

  DOI：10.1021/acs.joc.7b01975

  日期：2017.11.3

  systematically analyzed through the synthesis of 22 analogues. The PF1171F analogues were prepared by the solid-phase synthesis of a linear precursor and subsequent solution-phase macrolactamization. Analysis by NMR spectroscopy and molecular modeling indicated that the major 3D conformations of PF1171F in various solvents resemble its X-ray crystal structure. The analogues with this conformation tend to

  PF1171六肽是一种由真菌产生的环状六肽家族，通过口服给药，对家蚕的幼虫表现出麻痹作用。为了阐明对生物活性至关重要的PF1171六肽的结构特征，通过合成22种类似物系统分析了PF1171F（具有最高生物利用度的肽）的3D结构，生物活性和膜通透性之间的关系。PF1171F类似物是通过线性前体的固相合成和随后的溶液相大内酰胺化制备的。通过NMR光谱和分子建模的分析表明，PF1171F在各种溶剂中的主要3D构象类似于其X射线晶体结构。具有这种构象的类似物倾向于表现出对蚕的强力麻痹，指出构象在瘫痪中的重要性。生物学活性取决于给药方式，在血淋巴注射和口服给药之间变化。类似物的并行人工膜通透性测定（PAMPA）显示，通过血淋巴注射，膜通透性与麻痹活性之间存在相关性，表明PF1171F的目标分子存在于细胞膜内。
• Probes, systems, and methods for drug discovery
  申请人：——

  公开号：US20030125315A1

  公开（公告）日：2003-07-03

  Aspects of the present invention include probes, methods, systems that have stand alone utility and may comprise features of a drug discovery system or method. The present invention also includes pharmaceutical compositions. In more detail, the present invention provides molecular probes and methods for producing molecular probes. The present invention provides also provides systems and methods for new drug discovery. An embodiment of the present invention utilizes sets of probes of the present invention and a new approach to computational chemistry in a drug discovery method having increased focus in comparison to heretofore utilized combinatorial chemistry. The present invention also provides computer software and hardware tools useful in drug discovery systems. In an embodiment of a drug discovery method of the present invention in silico methods and in biologico screening methods are both utilized to maximize the probability of success while minimizing the time and number of wet laboratory steps necessary to achieve the success.

  本发明的方面包括探针、方法、系统，具有独立实用性并可能包括药物发现系统或方法的特征。本发明还包括制药组合物。更详细地说，本发明提供了分子探针和制备分子探针的方法。本发明还提供了新药物发现的系统和方法。本发明的实施例利用本发明的探针集和一种新的计算化学方法在药物发现方法中具有更高的聚焦度，相比之前使用的组合化学方法。本发明还提供了在药物发现系统中有用的计算机软件和硬件工具。在本发明的药物发现方法的实施例中，同时利用了基于计算机的方法和生物筛选方法，以最大化成功的可能性，同时最小化必要的湿实验步骤的时间和数量。
• Probes, Systems, and Methods for Drug Discovery
  申请人：Mjalli Adnan M. M.

  公开号：US20110039714A1

  公开（公告）日：2011-02-17

  Aspects of the present invention include probes, methods, systems that have stand alone utility and may comprise features of a drug discovery system or method. The present invention also includes pharmaceutical compositions. In more detail, the present invention provides molecular probes and methods for producing molecular probes. The present invention provides also provides systems and methods for new drug discovery. An embodiment of the present invention utilizes sets of probes of the present invention and a new approach to computational chemistry in a drug discovery method having increased focus in comparison to heretofore utilized combinatorial chemistry. The present invention also provides computer software and hardware tools useful in drug discovery systems. In an embodiment of a drug discovery method of the present invention in silico methods and in biologico screening methods are both utilized to maximize the probability of success while minimizing the time and number of wet laboratory steps necessary to achieve the success.

  本发明的方面包括探针、方法、系统，具有独立实用性，并可能包括药物发现系统或方法的特征。本发明还包括制药组合物。更详细地说，本发明提供了分子探针和制备分子探针的方法。本发明还提供了用于新药物发现的系统和方法。本发明的一种实施利用本发明的探针集和一种新的计算化学方法，在药物发现方法中具有比迄今所使用的组合化学更高的聚焦度。本发明还提供了在药物发现系统中有用的计算机软件和硬件工具。在本发明的药物发现方法的实施中，利用无机方法和生物筛选方法最大化成功的可能性，同时最小化实现成功所需的时间和实验室步骤数量。
• Human testis expressed patched like protein
  申请人：Aeomica, Inc.

  公开号：EP1229046A2

  公开（公告）日：2002-08-07

  The invention provides isolated nucleic acids that encode HTPL, including two isoforms, and fragments thereof, vectors for propagating and expressing HTPL nucleic acids, host cells comprising the nucleic acids and vectors of the present invention, proteins, protein fragments, and protein fusions of the novel HTPL isoforms, and antibodies thereto. The invention further provides transgenic cells and non-human organisms comprising human HTPL nucleic acids, and transgenic cells and non-human organisms with targeted disruption of the endogenous orthologue of the human HTPL gene. The invention further provides pharmaceutical formulations of the nucleic acids, proteins, and antibodies of the present invention, and diagnostic, investigational, and therapeutic methods based on the HTPL nucleic acids, proteins, and antibodies of the present invention.

  本发明提供了编码 HTPL（包括两种异构体）的分离核酸及其片段、繁殖和表达 HTPL 核酸的载体、包含本发明核酸和载体的宿主细胞、新型 HTPL 异构体的蛋白质、蛋白质片段和蛋白质融合体及其抗体。本发明进一步提供了包含人类 HTPL 核酸的转基因细胞和非人类生物体，以及靶向干扰人类 HTPL 基因内源直向同源物的转基因细胞和非人类生物体。本发明进一步提供了本发明核酸、蛋白质和抗体的药物制剂，以及基于本发明 HTPL 核酸、蛋白质和抗体的诊断、研究和治疗方法。
• A human protein kinase domain-containing protein
  申请人：Aeomica, Inc.

  公开号：EP1227156A2

  公开（公告）日：2002-07-31

  The invention provides isolated nucleic acids that encode a human protein kinase domain-containing portein (STTK), and fragments thereof, vectors for propagating and expressing STTK nucleic acids, host cells comprising the nucleic acids and vectors of the present invention, proteins, protein fragments, and protein fusions of the novel STTK isoforms, and antibodies thereto. The invention further provides transgenic cells and non-human organisms comprising STTK nucleic acids, and transgenic cells and non-human organisms with targeted disruption of the endogenous orthologue of the STTK gene. The invention further provides pharmaceutical formulations of the nucleic acids, proteins, and antibodies of the present invention, and diagnostic, investigational, and therapeutic methods based on the STTK nucleic acids, proteins, and antibodies of the present invention.

  本发明提供了编码含人蛋白激酶结构域的门冬氨酸（STTK）的分离核酸及其片段、用于繁殖和表达STTK核酸的载体、包含本发明核酸和载体的宿主细胞、新型STTK异构体的蛋白质、蛋白质片段和蛋白质融合体及其抗体。本发明进一步提供了包含 STTK 核酸的转基因细胞和非人类生物体，以及定向破坏 STTK 基因内源直向同源物的转基因细胞和非人类生物体。本发明进一步提供了本发明核酸、蛋白质和抗体的药物制剂，以及基于本发明 STTK 核酸、蛋白质和抗体的诊断、研究和治疗方法。