PYR-41 - ≥99% , CAS No.418805-02-4

CAS: 418805-02-4 Cat. No.: P303688 분자식: C₁₇H₁₃N₃O₇ 분자량: 371.3 EC 번호: 687-173-1 PubChem CID: 5335621

등급 & 순도 ≥99%

Synonyms

4-[4-(5-nitro-furan-2-ylmethylene)-3,5-dioxo-pyrazolidin-1-yl]-benzoic acid ethyl ester | ethyl 4-(4-((5-nitrofuran-2-yl)methylene)-3,5-dioxopyrazolidin-1-yl)benzoate | Spectrum2_001078 | ETHYL 4-{4-[(5-NITROFURAN-2-YL)METHYLIDENE]-3,5-DIOXOPYRAZOLIDIN-1-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

사양

동의어

4-[4-(5-nitro-furan-2-ylmethylene)-3,5-dioxo-pyrazolidin-1-yl]-benzoic acid ethyl ester | ethyl 4-(4-((5-nitrofuran-2-yl)methylene)-3,5-dioxopyrazolidin-1-yl)benzoate | Spectrum2_001078 | ETHYL 4-{4-[(5-NITROFURAN-2-YL)METHYLIDENE]-3,5-DIOXOPYRAZOLIDIN-1-

사양 및 순도

≥99%

생화학 및 생리적 메커니즘

Ubiquitin-activating enzyme (E1) inhibitor (IC 50 = 5 µM). Inhibits ubiquitination and proteasomal degradation. Additionally increases sumoylation of proteins and induces p53-mediated apoptosis.

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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참고

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

순수함

≥99%

이름과 식별자

Pubchem Sid

488195373

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488195373

정식 스마일

CCOC(=O)C1=CC=C(C=C1)N2C(=O)C(=CC3=CC=C(O3)[N+](=O)[O-])C(=O)N2

IUPAC Name

ethyl 4-[(4Z)-4-[(5-nitrofuran-2-yl)methylidene]-3,5-dioxopyrazolidin-1-yl]benzoate

InChIKey

ARGIPZKQJGFSGQ-LCYFTJDESA-N

INCHI

1S/C17H13N3O7/c1-2-26-17(23)10-3-5-11(6-4-10)19-16(22)13(15(21)18-19)9-12-7-8-14(27-12)20(24)25/h3-9H,2H2,1H3,(H,18,21)/b13-9-

이성체 SMILES

CCOC(=O)C1=CC=C(C=C1)N2C(=O)/C(=C\C3=CC=C(O3)[N+](=O)[O-])/C(=O)N2

PubChem CID

5335621

분자량

371.3

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • 분류 Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• 분류: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Acylaminobenzoic acid and derivatives
• Alternative Parents: Benzoic acid esters Benzoyl derivatives Nitroaromatic compounds Nitrofurans Pyrazolidinones Heteroaromatic compounds Carboxylic acid esters Carboxylic acid hydrazides Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Oxacyclic compounds Organic salts Hydrocarbon derivatives Organonitrogen compounds Carbonyl compounds Organic oxides Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Acylaminobenzoic acid or derivatives - Benzoate ester - Nitroaromatic compound - Benzoyl - 2-nitrofuran - Pyrazolidinone - Heteroaromatic compound - Furan - Pyrazolidine - Carboxylic acid ester - Carboxylic acid hydrazide - C-nitro compound - Organic nitro compound - Carboxylic acid derivative - Oxacycle - Azacycle - Organoheterocyclic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic salt - Organic oxide - Hydrocarbon derivative - Organic nitrogen compound - Organic cation - Aromatic heteromonocyclic compound
• 설명: This compound belongs to the class of organic compounds known as acylaminobenzoic acid and derivatives. These are derivatives of amino benzoic acid derivatives where the amine group is N-acylated.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

관련 대상(인간)

CFTR Tclin Cystic fibrosis transmembrane conductance regulator (2075 Activities)

Discover Target: CFTR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

HEK293 (82097 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

관련 대상(비인간)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

작용 메커니즘

화학 및 물리적 특성

• 용해성: Soluble in DMSO at 5mg/ml with warming
• 감도: Light sensitive
• 분자량: 371.300 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 371.075 Da
• Monoisotopic Mass: 371.075 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 664.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

자주 묻는 질문

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 418805-02-4, the molecular formula is C17H13N3O7, and the molecular weight is 371.3 g/mol. InChIKey ARGIPZKQJGFSGQ-LCYFTJDESA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.