S-(p-硝基苄基)谷胱甘肽 | 6803-19-6

• 分子结构分类: 有机化合物 - 有机酸及其衍生物 - 羧酸及其衍生物
• 中文名称: S-(p-硝基苄基)谷胱甘肽
• 英文名称: S-(p-nitrobenzyl)-glutathione
• 英文别名: S-(4-nitrobenzyl)glutathione；4-nitrobenzylglutathione；S-nitrobenzylglutathione；NB-GSH；S-<4-Nitro-benzyl>-glutathion；S-(4-Nitro-benzyl)-glutathion；s-(p-Nitrobenzyl)glutathione；(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-3-[(4-nitrophenyl)methylsulfanyl]-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• CAS: 6803-19-6
• 化学式: C₁₇H₂₂N₄O₈S
• 分子量: 442.45
• InChiKey: OAWORKDPTSAMBZ-STQMWFEESA-N

计算性质

• 辛醇/水分配系数(LogP)：
  -2.8
• 重原子数：
  30
• 可旋转键数：
  12
• 环数：
  1.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  230
• 氢给体数：
  5
• 氢受体数：
  10

ADMET

代谢

4-硝基苄基-谷胱甘肽是4-硝基苄基氯化物的人类已知代谢物。

4-nitrobenzyl-glutathione is a known human metabolite of 4-nitrobenzyl chloride.

来源:NORMAN Suspect List Exchange

SDS

Version 1.0
Regulation (EC) No 1907/2006

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1 - Product and Company Information

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Product Name S-(P-NITROBENZYL)GLUTATHIONE

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2 - Hazards Identification

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3 - Composition/Information on Ingredients

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Product Name CAS # EC no Annex I
Index Number
S-(P-NITROBENZYL)GLUTATHIONE 6803-19-6 None None
Formula C17H22N4O8S
Molecular Weight 442,5000 AMU

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4 - First Aid Measures

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5 - Fire Fighting Measures

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6 - Accidental Release Measures

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7 - Handling and Storage

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STORAGE
Store at 2-8°C

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8 - Exposure Controls / Personal Protection

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9 - Physical and Chemical Properties

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pH N/A
BP/BP Range N/A
MP/MP Range N/A
Flash Point N/A
Flammability N/A
SIGMA www.molbase.com
Autoignition Temp N/A
Oxidizing Properties N/A
Explosive Properties N/A
Explosion Limits N/A
Vapor Pressure N/A
Partition Coefficient N/A
Viscosity N/A
Vapor Density N/A
Saturated Vapor Conc. N/A
Evaporation Rate N/A
Bulk Density N/A
Decomposition Temp. N/A
Solvent Content N/A
Water Content N/A
Surface Tension N/A
Conductivity N/A
Miscellaneous Data N/A
Solubility N/A

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10 - Stability and Reactivity

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11 - Toxicological Information

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12 - Ecological Information

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No data available.

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13 - Disposal Considerations

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14 - Transport Information

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RID/ADR
Non-hazardous for road transport.
IMDG
Non-hazardous for sea transport.
IATA
Non-hazardous for air transport.

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15 - Regulatory Information

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Caution: Substance not yet fully tested (EU).
COUNTRY SPECIFIC INFORMATION
Germany
WGK: 3
Self-Classification

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16 - Other Information

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WARRANTY
The above information is believed to be correct but does not
purport to be all inclusive and shall be used only as a guide. The
information in this document is based on the present state of our
knowledge and is applicable to the product with regard to
SIGMA www.molbase.com
appropriate safety precautions. It does not represent any
guarantee of the properties of the product. Inc.,
shall not be held liable for any damage resulting from handling or
from contact with the above product. See reverse side of invoice
or packing slip for additional terms and conditions of sale.
Copyright 2010 Co. License granted to make
unlimitedpaper copies for internal use only.
DISCLAIMER
For R&D use only. Not for drug, household or other uses.
SIGMA www.molbase.com

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SECTION 16 - ADDITIONAL INFORMATION
N/A

上下游信息

• 上游原料

  中文名称	英文名称	CAS号	化学式	分子量
  谷胱甘肽	GLUTATHIONE	70-18-8	C10H17N3O6S	307.327

反应信息

• 作为产物：
  描述：

  谷胱甘肽 、 1-(氯甲基)-4-硝基苯 在 四甲基胍 作用下， 以 四氢呋喃 为溶剂， 反应 1.0h， 以99%的产率得到S-(p-硝基苄基)谷胱甘肽
  参考文献：
  名称：

  1,1,3,3-四甲基胍存在下半胱氨酸的高效S-烷基化

  摘要：

  在1,1,3,3-四甲基胍的存在下成功进行了S-烷基化的半胱氨酸衍生物的合成。在未保护的氨基酸和含有巯基的肽上，烷基化反应高收率地进行。

  DOI：

  10.1016/j.tetlet.2010.08.097

文献信息

• Targeted liposomal delivery of cGMP analogues
  申请人：Mireca Medicines GmbH

  公开号：US10322087B2

  公开（公告）日：2019-06-18

  The invention relates to means and methods of targeted drug delivery of therapeutic agent to and across the blood-ocular barrier. In particular, the invention relates to cyclic guanosine-3′, 5′-monophosphate analogs as therapeutic agent for treating retinal diseases. The cGMPSs targeted to the blood-ocular barrier by glutathione-based ligands that facilitate the specific binding to and enhanced internalization by glutathione transporters present on the blood-ocular barrier. The glutathione-based ligands are conjugated to nanocontainers such as liposomes encapsulating the cGMPSs.

  本发明涉及将治疗剂靶向输送到血眼屏障并穿过血眼屏障的手段和方法。特别是，本发明涉及环鸟苷-3′，5′-单磷酸类似物作为治疗视网膜疾病的治疗剂。环鸟苷-3′，5′-单磷酸类似物通过谷胱甘肽配体靶向血眼屏障，促进与存在于血眼屏障上的谷胱甘肽转运体的特异性结合和增强内化。谷胱甘肽配体与包裹 cGMPSs 的脂质体等纳米容器共轭。
• Prioritization of combinatorial library screening
  申请人：——

  公开号：US20020025535A1

  公开（公告）日：2002-02-28

  In a computational method of assessing a combinatorial library for complementarity to a target molecule, ligands from the library are first docked to the target molecule. The docking results are clustered using as a metric the rms deviation between the core of two docked molecules. The library is rated as to complementarity to the target molecule according to the relative number of ligands in the top cluster.

  在一种评估组合库与目标分子互补性的计算方法中，首先将组合库中的配体与目标分子对接。使用两个对接分子核心之间的均方根偏差作为指标，对对接结果进行聚类。根据顶端聚类中配体的相对数量，对配体库与目标分子的互补性进行评级。
• Molecular docking methods for assessing complementarity of combinatorial libraries to biotargets
  申请人：Pharmacopeia, Inc.

  公开号：US20030228624A1

  公开（公告）日：2003-12-11

  A high-throughput molecular docking facility is presented for screening combinatorial libraries to identity binding ligands and ultimately pharmaceutical compounds. The facility employs a pre-coking conformational search to generate multiple solution conformations of a ligand. The molecular docking facility includes: generating a binding site image of the target molecule, the binding site image to atoms in at least one solution conformation of the multiple solution conformations of the ligand to obtain at least one ligand postion relative to the target molecule in a ligand-target molecule complex formation; and optimizing the at least one ligand position while allowing translation, orientation and rotatable bonds of the ligand to vary, and while holding the target molecule fixed. Docking results are clustered using as a metric the rms deviation between the core of two docked molecules. A library is rated as to complementarity to the target molecule according to the relative number of ligands in the top cluster.

  本文介绍了一种高通量分子对接设备，用于筛选组合库以确定结合配体并最终确定药物化合物。该设备采用预焦化构象搜索来生成配体的多个溶液构象。分子对接设备包括：生成目标分子的结合位点图像，该结合位点图像与配体多个溶液构象中至少一个溶液构象的原子结合，以获得配体-目标分子复合物形成过程中配体相对于目标分子的至少一个位置；优化至少一个配体位置，同时允许配体的平移、定向和可旋转键变化，并保持目标分子固定。对接结果以两个对接分子核心之间的均方根偏差为指标进行聚类。根据顶端聚类中配体的相对数量来评定库与目标分子的互补性。
• Liposomes for protection against toxic compounds
  申请人：Awasthi Sanjay

  公开号：US20050123594A1

  公开（公告）日：2005-06-09

  Generally, and in one form, the present invention is a method of method of preparing a proteoliposome comprising the step of contacting a liposome with an effective portion of RLIP76 to create a proteoliposome. In another form, the present invention is a proteoliposomal composition comprising a liposome and an effective portion of RLIP76. In yet another form, the present invention is a kit for reducing the concentration of toxic compounds and their by-products comprising an effective dose of a proteoliposome, wherein the proteoliposome is a liposome and an effective portion of RLIP76 and an instructional pamphlet. Applications of the present invention include the protection and treatment of mammals and the environment against the accumulation of toxic compounds. The present invention prevents accumulation of one or more toxic compounds, reduces the concentration of toxic compounds, and protects against further contamination with one or more toxic compounds.

  一般来说，在一种形式中，本发明是一种制备蛋白脂质体的方法，包括将脂质体与有效部分的RLIP76接触以产生蛋白脂质体的步骤。在另一种形式中，本发明是一种蛋白脂质体组合物，包括脂质体和有效部分的 RLIP76。在另一种形式中，本发明是一种用于降低有毒化合物及其副产物浓度的试剂盒，包括有效剂量的蛋白脂质体，其中蛋白脂质体是脂质体和有效部分的 RLIP76 以及说明书。本发明的应用包括保护和治疗哺乳动物和环境，防止有毒化合物的积累。本发明可防止一种或多种有毒化合物的积累，降低有毒化合物的浓度，并防止进一步受到一种或多种有毒化合物的污染。
• MOLECULAR DOCKING METHODS FOR ASSESSING COMPLEMENTARITY OF COMBINATORIAL LIBRARIES TO BIOTARGETS
  申请人：PHARMACOPEIA, INC.

  公开号：EP1356411A2

  公开（公告）日：2003-10-29