PYR-41 - ≥99% , CAS No.418805-02-4

CAS: 418805-02-4 Cat. No.: P303688 Molecular Weight: 371.3 EC Number: 687-173-1 PubChem CID: 5335621

GRADE & PURITY ≥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

Specifications

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-

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

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

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Note

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.

Purity

≥99%

Names and Identifiers

• Pubchem Sid: 488195373
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488195373
• Canonical Smiles: 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-
• Isomeric 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
• Molecular Weight: 371.3

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

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

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in DMSO at 5mg/ml with warming
• Sensitivity: Light sensitive
• Molecular Weight: 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