Bz-Ile-Glu-Gly-Arg-p-nitroanilide | 59068-47-2

• 物质功能分类: 生物化工 - 多肽
• 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
• 英文名称: Bz-Ile-Glu-Gly-Arg-p-nitroanilide
• 英文别名: Bz-Ile-Glu-Gly-Arg-pNA；S-2222；(4S)-4-[[(2S,3S)-2-benzamido-3-methylpentanoyl]amino]-5-[[2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-5-oxopentanoic acid
• CAS: 59068-47-2
• 化学式: C₃₂H₄₃N₉O₉
• 分子量: 697.748
• InChiKey: ZYECEUZMVSGTMR-LBDWYMBGSA-N

物化性质

• 密度：
  1.40±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  0.8
• 重原子数：
  50
• 可旋转键数：
  19
• 环数：
  2.0
• sp3杂化的碳原子比例：
  0.41
• 拓扑面积：
  293
• 氢给体数：
  8
• 氢受体数：
  10

安全信息

• WGK Germany：
  3

SDS

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Section 1. IDENTIFICATION OF THE SUBSTANCE/MIXTURE
Product identifiers
Product name : Nα-Benzoyl-L-isoleucyl-L-glutamyl-glycyl-L-arginine-
4-nitroanilide
CAS-No. : 59068-47-2
Relevant identified uses of the substance or mixture and uses advised against
Identified uses : Laboratory chemicals, Manufacture of substances

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Section 2. HAZARDS IDENTIFICATION
Classification of the substance or mixture
Not a hazardous substance or mixture according to Regulation (EC) No. 1272/2008.
This substance is not classified as dangerous according to Directive 67/548/EEC.
Label elements
Caution - substance not yet tested completely.
Other hazards - none

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Section 3. COMPOSITION/INFORMATION ON INGREDIENTS
Substances
Formula : C32H43N9O9
Molecular Weight : 697,74 g/mol

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Section 4. FIRST AID MEASURES
Description of first aid measures
If inhaled
If breathed in, move person into fresh air. If not breathing, give artificial respiration.
In case of skin contact
Wash off with soap and plenty of water.
In case of eye contact
Flush eyes with water as a precaution.
If swallowed
Never give anything by mouth to an unconscious person. Rinse mouth with water.
Most important symptoms and effects, both acute and delayed
Indication of any immediate medical attention and special treatment needed
no data available

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Section 5. FIREFIGHTING MEASURES
Extinguishing media
Suitable extinguishing media
Use water spray, alcohol-resistant foam, dry chemical or carbon dioxide.
Special hazards arising from the substance or mixture
Carbon oxides
Advice for firefighters
Wear self contained breathing apparatus for fire fighting if necessary.
Further information
no data available

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Section 6. ACCIDENTAL RELEASE MEASURES
Personal precautions, protective equipment and emergency procedures
Avoid dust formation. Avoid breathing vapors, mist or gas.
Environmental precautions
Do not let product enter drains.
Methods and materials for containment and cleaning up
Sweep up and shovel. Keep in suitable, closed containers for disposal.
Reference to other sections
For disposal see section 13.

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Section 7. HANDLING AND STORAGE
Precautions for safe handling
Provide appropriate exhaust ventilation at places where dust is formed.
Conditions for safe storage, including any incompatibilities
Store in cool place. Keep container tightly closed in a dry and well-ventilated place.
Specific end uses
no data available

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Section 8. EXPOSURE CONTROLS/PERSONAL PROTECTION
Control parameters
Components with workplace control parameters
Exposure controls
Appropriate engineering controls
General industrial hygiene practice.
Personal protective equipment
Eye/face protection
Use equipment for eye protection tested and approved under appropriate government standards
such as NIOSH (US) or EN 166(EU).
Skin protection
Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique
(without touching glove's outer surface) to avoid skin contact with this product. Dispose of
contaminated gloves after use in accordance with applicable laws and good laboratory practices.
Wash and dry hands.
The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and
the standard EN 374 derived from it.
Body Protection
Choose body protection in relation to its type, to the concentration and amount of dangerous
substances, and to the specific work-place., The type of protective equipment must be selected
according to the concentration and amount of the dangerous substance at the specific workplace.
Respiratory protection
Respiratory protection is not required. Where protection from nuisance levels of dusts are desired,
use type N95 (US) or type P1 (EN 143) dust masks. Use respirators and components tested and
approved under appropriate government standards such as NIOSH (US) or CEN (EU).

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Section 9. PHYSICAL AND CHEMICAL PROPERTIES
Information on basic physical and chemical properties
a) Appearance Form: Powder with lumps
Colour: white
b) Odour no data available
c) Odour Threshold no data available
d) pH no data available
e) Melting point/freezing no data available
point
f) Initial boiling point and no data available
boiling range
g) Flash point no data available
h) Evaporation rate no data available
i) Flammability (solid, gas) no data available
j) Upper/lower no data available
flammability or
explosive limits
k) Vapour pressure no data available
l) Vapour density no data available
m) Relative density no data available
n) Water solubility no data available
o) Partition coefficient: n- no data available
octanol/water
p) Autoignition no data available
temperature
q) Decomposition no data available
temperature
r) Viscosity no data available
s) Explosive properties no data available
t) Oxidizing properties no data available
Other safety information
no data available

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Section 10. STABILITY AND REACTIVITY
Reactivity
no data available
Chemical stability
no data available
Possibility of hazardous reactions
no data available
Conditions to avoid
no data available
Incompatible materials
Strong oxidizing agents
Hazardous decomposition products
Other decomposition products - no data available

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Section 11. TOXICOLOGICAL INFORMATION
Information on toxicological effects
Acute toxicity
no data available
Skin corrosion/irritation
no data available
Serious eye damage/eye irritation
no data available
Respiratory or skin sensitization
no data available
Germ cell mutagenicity
no data available
Carcinogenicity
IARC: No component of this product present at levels greater than or equal to 0.1% is identified as
probable, possible or confirmed human carcinogen by IARC.
Reproductive toxicity
no data available
Specific target organ toxicity - single exposure
no data available
Specific target organ toxicity - repeated exposure
no data available
Aspiration hazard
no data available
Potential health effects
Inhalation
May be harmful if inhaled. May cause respiratory tract irritation.
Ingestion May be harmful if swallowed.
Skin May be harmful if absorbed through skin. May cause skin irritation.
Eyes May cause eye irritation.
Additional Information
RTECS: Not available

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Section 12. ECOLOGICAL INFORMATION
Toxicity
no data available
Persistence and degradability
no data available
Bioaccumulative potential
no data available
Mobility in soil
no data available
Results of PBT and vPvB assessment
no data available
Other adverse effects
no data available

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Section 13. DISPOSAL CONSIDERATIONS
Waste treatment methods
Product
Offer surplus and non-recyclable solutions to a licensed disposal company.
Contaminated packaging
Dispose of as unused product.

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Section 14. TRANSPORT INFORMATION
UN number
ADR/RID: - IMDG: - IATA: -
UN proper shipping name
ADR/RID: Not dangerous goods
IMDG: Not dangerous goods
IATA: Not dangerous goods
Transport hazard class(es)
ADR/RID: - IMDG: - IATA: -
Packaging group
ADR/RID: - IMDG: - IATA: -
Environmental hazards
ADR/RID: no IMDG Marine pollutant: no IATA: no
Special precautions for user
no data available

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SECTION 15 - REGULATORY INFORMATION
N/A

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  Bz-Ile-Glu-Gly-Arg-p-nitroanilide 在 calcium chloride enzyme Factor Xa from bovine plasma 、 三羟甲基氨基甲烷盐酸盐 、 sodium chloride 作用下， 以 水 为溶剂， 生成 Bz-Ile-Glu-Gly-Arg-OH
  参考文献：
  名称：

  Screening of Inhibitors Using Enzymes Entrapped in Sol−Gel-Derived Materials

  摘要：

  近年来，已有多种新方法被报道，这些方法利用固定化酶在微阵列或生物亲和柱上对化合物库进行高通量筛选。在这些方法中，一个关键问题是固定化是否会改变酶的内在催化常数和抑制常数。在本文中，我们研究了在溶胶-凝胶衍生材料中固定化如何影响临床相关酶因子Xa、二氢叶酸还原酶、环氧化酶-2和γ-谷氨酰转肽酶的催化常数（kcat）、米氏常数（KM）和抑制常数（KI）。这些酶被封装在由四乙氧基硅烷（TEOS）或新开发的二甘油硅烷（DGS）前驱体制成的溶胶-凝胶衍生玻璃中。研究发现，相比于在TEOS基玻璃中的封装，所有酶在DGS衍生材料中的催化效率和长期稳定性均有所提高，这可能是由于从DGS中释放了生物相容性试剂甘油。在DGS衍生材料中封装的酶的KM值通常高于溶液中的值，而封装后，kcat值通常比溶液中的值降低了1.5-7倍，表明底物转化受限于分配效应或通过二氧化硅基质的扩散。然而，封装酶的表观KI值在大多数情况下与溶液中的值误差在可接受范围内，即使在最坏的情况下，值之间的差异也不超过3倍。我们讨论了这些发现对高通量筛选的影响。

  DOI：

  10.1021/ac026370i

文献信息

• Antithrombotic diamides
  申请人：ELI LILLY AND COMPANY

  公开号：EP0796866A1

  公开（公告）日：1997-09-24

  This invention relates to a compound of the Formula I         X-C(O)-Y-C(O)-NH-CH2-G-Im     I (wherein X, Y, G and Im have the values defined in the description), or a pharmaceutically acceptable salt thereof, processes and intermediates for the preparation of such a compound or salt, pharmaceutical compositions comprising such a compound or salt and methods of their use as thrombin inhibitors, coagulation inhibitors and agents for the treatment of thromboembolic disorders.

  这项发明涉及一种具有以下结构的化合物：X-C(O)-Y-C(O)-NH-CH2-G-Im（其中X、Y、G和Im的值在描述中定义），或其药用可接受的盐，制备该化合物或盐的过程和中间体，包括该化合物或盐的药物组合物以及它们作为凝血酶抑制剂、凝血抑制剂和治疗血栓栓塞性疾病的药物使用方法。
• [EN] POLYOL-MODIFIED SILANES AS PRECURSORS FOR SILICA<br/>[FR] SILANES MODIFIES PAR DES POLYOLS EN TANT QUE PRECURSEURS DE SILICE
  申请人：UNIV MCMASTER

  公开号：WO2003102001A1

  公开（公告）日：2003-12-11

  The invention relates to the preparation of monolithic silica under mild conditions from alkoxysilanes derived from sugars, sugar acids, sugar alcohols and polysaccharides including glycerol, sorbitol, mannose and dextran. Unlike the commonly used silica starting material TEOS (Si(OEt)4), the sol-gel hydrolysis and cure of the sugar derivatives are not very sensitive to pH as similar rates of gelation were observed over a pH range of about 5.5-11. The morphology of the resulting silicas could be varied using specific additives, including multivalent ions and hydrophilic polymers.

  本发明涉及利用从糖、糖酸、糖醇和多糖包括甘油、山梨醇、甘露糖和右旋糖等脂肪烷基硅酸酯衍生物在温和条件下制备单体硅的方法。与通常使用的硅起始材料TEOS（Si（OEt）4）不同，糖衍生物的溶胶凝胶水解和固化对pH值不太敏感，因为在pH值约为5.5-11的范围内观察到了类似的凝胶化速率。可以使用特定添加剂，包括多价离子和亲水性聚合物，来改变所得硅的形态。
• Purification Method for Human Plasma Kallikrein by a New Affinity Chromatography.
  作者：Mayako TADA、Keiko WANAKA、Shosuke OKAMOTO、Utako OKAMOTO、Yukiko NAKAYA、Noburo HORIE、Akiko HIJIKATA-OKUNOMIYA、Yuko TSUDA、Yoshio OKADA

  DOI：10.1248/bpb.21.105

  日期：——

  We synthesized a new affinity gel (PKSI-Toyopearl) using a selective synthetic inhibitor of plasma kallikrein (PKSI-527) as an affinity ligand, and employed it for the rapid purification of plasma kallikrein from human plasma. Human plasma activated with kaolin after acid treatment was applied to a PKSI-Toyopearl column. Adsorbed protein was eluted with 50 mM glycine-hydrochloric acid buffer (pH 3.0). Plasma kallikrein was purified 181-fold with a yield of 85% from the kaolin-activated plasma. Further purification was performed by chromatography on a DEAE-Toyopearl 650M column. Plasma kallikrein was finally purified 1720-fold with a 63% yield by these procedures. On sodium dodecyl sulfate (SDS) polyacrylamide gel electrophoresis, a band was observed at approximately 88 kDa. These findings indicate that PKSI-Toyopearl is a valuable tool for the purification of plasma kallikrein from human plasma.

  我们以血浆胰激肽原的选择性合成抑制剂（PKSI-527）为亲和配体，合成了一种新的亲和凝胶（PKSI-Toyopearl），并将其用于从人血浆中快速纯化血浆胰激肽原。用酸处理后的高岭土活化的人体血浆被应用于 PKSI-Toyopearl 柱。吸附的蛋白质用 50 mM 甘氨酸-盐酸缓冲液（pH 3.0）洗脱。从高岭土活化的血浆中纯化出 181 倍的血浆allikrein，产率为 85%。使用 DEAE-Toyopearl 650M 色谱柱进一步纯化。通过这些程序，血浆中的allikrein最终纯化了1720倍，产率为63%。在十二烷基硫酸钠（SDS）聚丙烯酰胺凝胶电泳中，观察到一条大约 88 kDa 的条带。这些研究结果表明，PKSI-Toyopearl 是从人体血浆中纯化血浆胰激肽原的重要工具。
• Anticoagulant agents
  申请人：——

  公开号：US20010018423A1

  公开（公告）日：2001-08-30

  This invention relates to a compound of the Formula I X-C(O)-Y-G-R   I (wherein X, Y, G and R have the values defined in the description), or a pharmaceutically acceptable salt thereof, processes and intermediates for the preparation of such a compound or salt, pharmaceutical compositions comprising such a compound or salt and methods of their use as thrombin inhibitors, coagulation inhibitors and agents for the treatment of thromboembolic disorders.

  本发明涉及一种公式IX-C（O）-Y-G-R的化合物（其中X，Y，G和R的值在说明中定义），或其药学上可接受的盐，制备此类化合物或盐的过程和中间体，包含该化合物或盐的制药组合物以及它们作为凝血酶抑制剂，凝血抑制剂和治疗血栓栓塞性疾病的药剂的使用方法。
• Bisulfite adducts of arginine aldehydes useful as thrombin inhibitors and as anticoagulants
  申请人：ELI LILLY AND COMPANY

  公开号：EP0670310A1

  公开（公告）日：1995-09-06

  This invention relates to bisulfite adducts of L-arginine aldehyde derivatives, the adducts having the formula I where M, X and Y have the values defined in the description, as well as pharmaceutical formulations containing those compounds and methods of their use as thrombin inhibitors, coagulation inhibitors and thromoembolic disorder agents.

  本发明涉及 L-精氨酸醛衍生物的亚硫酸氢盐加合物，加合物具有式 I 其中 M、X 和 Y 的值在描述中定义，本发明还涉及含有这些化合物的药物制剂以及将其用作凝血酶抑制剂、凝血抑制剂和血栓栓塞性疾病药物的方法。