FMOC-3-羧甲基-1-苯基-1,3,8-三氮杂螺[4.5]癸烷-4-酮 | 215190-27-5

• 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: FMOC-3-羧甲基-1-苯基-1,3,8-三氮杂螺[4.5]癸烷-4-酮
• 英文名称: Fmoc-3-carboxymethyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
• 英文别名: 2-[8-(9H-fluoren-9-ylmethoxycarbonyl)-4-oxo-1-phenyl-1,3,8-triazaspiro[4.5]decan-3-yl]acetic acid
• CAS: 215190-27-5
• 化学式: C₃₀H₂₉N₃O₅
• 分子量: 511.577
• InChiKey: ZSJFVKWLUVYERT-UHFFFAOYSA-N

物化性质

• 沸点：
  769.5±60.0 °C(Predicted)
• 密度：
  1.41±0.1 g/cm3(Predicted)

计算性质

• 辛醇/水分配系数(LogP)：
  4.4
• 重原子数：
  38
• 可旋转键数：
  6
• 环数：
  6.0
• sp3杂化的碳原子比例：
  0.3
• 拓扑面积：
  90.4
• 氢给体数：
  1
• 氢受体数：
  6

SDS

Material Safety Data Sheet

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Section 1. Identification of the substance
Product Name: Fmoc-3-carboxymethyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
Synonyms:

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Section 2. Hazards identification
Harmful by inhalation, in contact with skin, and if swallowed.

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Section 3. Composition/information on ingredients.
Ingredient name: Fmoc-3-carboxymethyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
CAS number: 215190-27-5

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Section 4. First aid measures
Skin contact: Immediately wash skin with copious amounts of water for at least 15 minutes while removing
contaminated clothing and shoes. If irritation persists, seek medical attention.
Eye contact: Immediately wash skin with copious amounts of water for at least 15 minutes. Assure adequate
flushing of the eyes by separating the eyelids with fingers. If irritation persists, seek medical
attention.
Inhalation: Remove to fresh air. In severe cases or if symptoms persist, seek medical attention.
Ingestion: Wash out mouth with copious amounts of water for at least 15 minutes. Seek medical attention.

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Section 5. Fire fighting measures
In the event of a fire involving this material, alone or in combination with other materials, use dry
powder or carbon dioxide extinguishers. Protective clothing and self-contained breathing apparatus
should be worn.

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Section 6. Accidental release measures
Personal precautions: Wear suitable personal protective equipment which performs satisfactorily and meets local/state/national
standards.
Respiratory precaution: Wear approved mask/respirator
Hand precaution: Wear suitable gloves/gauntlets
Skin protection: Wear suitable protective clothing
Eye protection: Wear suitable eye protection
Methods for cleaning up: Mix with sand or similar inert absorbent material, sweep up and keep in a tightly closed container
for disposal. See section 12.
Environmental precautions: Do not allow material to enter drains or water courses.

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Section 7. Handling and storage
Handling: This product should be handled only by, or under the close supervision of, those properly qualified
in the handling and use of potentially hazardous chemicals, who should take into account the fire,
health and chemical hazard data given on this sheet.
Store in closed vessels, refrigerated.
Storage:

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Section 8. Exposure Controls / Personal protection
Engineering Controls: Use only in a chemical fume hood.
Personal protective equipment: Wear laboratory clothing, chemical-resistant gloves and safety goggles.
General hydiene measures: Wash thoroughly after handling. Wash contaminated clothing before reuse.

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Section 9. Physical and chemical properties
Appearance: Not specified
Boiling point: No data
No data
Melting point:
Flash point: No data
Density: No data
Molecular formula: C30H29N3O5
Molecular weight: 511.6

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Section 10. Stability and reactivity
Conditions to avoid: Heat, flames and sparks.
Materials to avoid: Oxidizing agents.
Possible hazardous combustion products: Carbon monoxide, nitrogen oxides.

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Section 11. Toxicological information
No data.

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Section 12. Ecological information
No data.

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Section 13. Disposal consideration
Arrange disposal as special waste, by licensed disposal company, in consultation with local waste
disposal authority, in accordance with national and regional regulations.

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Section 14. Transportation information
Non-harzardous for air and ground transportation.

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Section 15. Regulatory information
No chemicals in this material are subject to the reporting requirements of SARA Title III, Section
302, or have known CAS numbers that exceed the threshold reporting levels established by SARA
Title III, Section 313.

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SECTION 16 - ADDITIONAL INFORMATION
N/A

反应信息

• 作为反应物：
  描述：

  FMOC-3-羧甲基-1-苯基-1,3,8-三氮杂螺[4.5]癸烷-4-酮 、 7-Ethoxy-2,3-dihydro-1-benzofuran-2-carboxylic acid 在 (1-cyano-2-ethoxy-2-oxoethylidenaminooxy)dimethylaminomorpholinocarbenium hexafluorophosphate 、 N,N-二异丙基乙胺 、 哌啶 作用下， 以 N,N-二甲基甲酰胺 为溶剂， 反应 0.58h， 以69%的产率得到
  参考文献：
  名称：

  基于活动的DNA编码文库筛选。

  摘要：

  机器人高通量化合物筛选（HTS）以及越来越多的DNA编码文库（DEL）筛选正在推动后基因组时代的生物活性化学物质发现。HTS可以使用静态化合物库对高度复杂的目标进行基于活动的调查。相反，尽管筛选仅限于基于亲和力的选择，但DEL可以有效地获得新型化学多样性。在这里，我们描述了一种基于液滴的集成微流控电路，该电路可直接筛选固相DEL的活性。磷酸二酯酶自分泌生物素抑制剂的67 100个成员库的示例筛选产生了35个用于纳米级规模的合成和验证（20种有活性）的高优先级结构，指导了大规模规模的合成候选物的选择（5/5化合物的IC50值为4-10μM）。我们进一步将基于活动的命中与基于相似性的DEL选择的命中进行了比较。这个小型的筛选平台为将DELs应用到更复杂的目标（信号通路，细胞反应）铺平了道路，并代表了一种可分布的小分子发现方法。

  DOI：

  10.1021/acscombsci.9b00037

文献信息

• Novel peptidomimetics related to gonadotropin-releasing hormone (GnRH)
  作者：Arianna Gelain、Luca Rizzi、Laura Legnani、Aurora Pacini、Katerina Spyridaki、Vlasios Karageorgos、George Liapakis、Stefania Villa

  DOI：10.1039/c5md00259a

  日期：——

  Novel GnRH I and II analogues were designed and synthesized by Solid Phase Peptides Synthesis (SPPS), since GnRH has antiproliferative properties, but poor metabolic stability.

  新颖的GnRH I和II类似物是通过固相肽合成（SPPS）设计和合成的，因为GnRH具有抗增殖特性，但代谢稳定性较差。
• Off-DNA DNA-Encoded Library Affinity Screening
  作者：Amber L. Hackler、Forrest G. FitzGerald、Vuong Q. Dang、Alexander L. Satz、Brian M. Paegel

  DOI：10.1021/acscombsci.9b00153

  日期：2020.1.13

  DNA-encoded library (DEL) technology is emerging as a key element of the small molecule discovery toolbox. Conventional DEL screens (i.e., on-DNA screening) interrogate large combinatorial libraries via affinity selection of DNA-tagged library members that are ligands of a purified and immobilized protein target. In these selections, the DNA tags can materially and undesirably influence target binding

  DNA编码文库（DEL）技术正在成为小分子发现工具箱的关键要素。常规的DEL筛选（即DNA上筛选）通过亲和选择DNA标记的文库成员来查询大型组合文库，这些成员是纯化并固定的蛋白质靶标的配体。在这些选择中，DNA标签会实质性和不希望地影响靶标结合，因此影响实验结果。在这里，我们使用固相DEL和基于液滴的微流体筛选将DEL成员与其DNA标签分离（即脱DNA筛选），用于随后的液滴内激光诱导的荧光偏振（FP）检测靶标结合，避免了DNA标签的干扰。使用受体酪氨酸激酶（RTK）盘状结构域受体1（DDR1）作为液滴规模竞争结合测定中的概念证明目标，我们筛选了67 100个成员的药物样小分子固相DEL用于DDR1的竞争性配体，并鉴定了几种已知的RTK抑制剂药效基团，包括含氮吲哚和喹唑啉酮的单体。带有FP检测的DNA外DEL亲和力筛选可能适用于各种各样的目标类别，包括核酸结合蛋白，难以过表达和纯化的蛋白质或没有已知活性测定的目标。
• Melanocortin Receptor-Specific Spiro-Piperidine Compounds
  申请人：Shi Yi-Qun

  公开号：US20110178080A1

  公开（公告）日：2011-07-21

  Melanocortin receptor-specific compounds of formula I below: wherein the variables are as defined in the specification, and enantiomers, diastereomers and pharmaceutically acceptable salts thereof. Compounds disclosed herein bind to one or more melanocortin receptors and may be an agonist, a partial agonist, an antagonist, an inverse agonist or an antagonist of an inverse agonist as to one or more melanocortin receptors, and may be employed for treatment of one or more melanocortin receptor-associated conditions or disorders.
• US8263608B2
  申请人：——

  公开号：US8263608B2

  公开（公告）日：2012-09-11
• [EN] MELANOCORTIN RECEPTOR-SPECIFIC SPIRO-PIPERIDINE COMPOUNDS<br/>[FR] COMPOSÉS DE SPIROPIPÉRIDINE SPÉCIFIQUES DU RÉCEPTEUR DE LA MÉLANOCORTINE
  申请人：PALATIN TECHNOLOGIES INC

  公开号：WO2010037081A1

  公开（公告）日：2010-04-01

  Melanocortin receptor-specific compounds of formula (I) below, wherein the variables are as defined in the specification, and enantiomers, diastereomers and pharmaceutically acceptable salts thereof. Compounds disclosed herein bind to one or more melanocortin receptors and may be an agonist, a partial agonist, an antagonist, an inverse agonist or an antagonist of an inverse agonist as to one or more melanocortin receptors, and may be employed for treatment of one or more melanocortin receptor-associated conditions or disorders.