PYR-41 - 10mM in DMSO , CAS No.418805-02-4

CAS: 418805-02-4 Cat. No.: P423893 Fórmula: C₁₇H₁₃N₃O₇ Peso molecular: 371.3 Número EC: 687-173-1 PubChem CID: 5335621

GRADE & PURITY 10mM in DMSO

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 -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Sinónimos

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-

Especificaciones y pureza

10mM in DMSO

Mecanismos bioquímicos y fisiológicos

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

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

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Tipo de acción

INHIBITOR

Nombres e identificadores

• Pubchem Sid: 528766718
• Sonrisas canónicas: 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-
• Isómeros 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
• Peso molecular: 371.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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

Objetivos asociados (no humanos)

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

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Light sensitive
• Peso molecular: 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