PYZD 4409 - ≥98%(HPLC) , CAS No.423148-78-1

CAS: 423148-78-1 Cat. No.: P288171 Molecular Weight: 351.67 EC Number: 809-458-3 PubChem CID: 60111983

GRADE & PURITY ≥98%(HPLC)

Synonyms

A913455 | PYZD-4409 | (E)-1-(3-chloro-4-fluorophenyl)-4-((5-nitrofuran-2-yl)methylene)pyrazolidine-3,5-dione | 1-(3-Chloro-4-fluorophenyl)-4-[(5-nitro-2-furanyl)methylene]-3,5-pyrazolidinedione | (Z)-1-(3-chloro-4-fluorophenyl)-4-((5-nitrofuran-2-yl)methy

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Product description

PYZD-4409 is a specific inhibitor of the ubiquitin-activating enzyme UBA1 with an IC50 of 20 μM (cell-free enzymatic assay). PYZD-4409 induces cell death in malignant cells and preferentially inhibits the clonogenic growth of primary acute myeloid leukemia cells.

Specifications

Synonyms

A913455 | PYZD-4409 | (E)-1-(3-chloro-4-fluorophenyl)-4-((5-nitrofuran-2-yl)methylene)pyrazolidine-3, 5-dione | 1-(3-Chloro-4-fluorophenyl)-4-[(5-nitro-2-furanyl)methylene]-3, 5-pyrazolidinedione | (Z)-1-(3-chloro-4-fluorophenyl)-4-((5-nitrofuran-2-yl)methy

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Ubiquitin-activating enzyme (E1) inhibitor. Blocks degradation of p53 and cyclin D3. Inhibits NF-κB activation and induces cell death associated with ER stress. Displays antitumor effects in a mouse model of leukemia.

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.

Action Type

INHIBITOR

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1N2C(=O)C(=CC3=CC=C(O3)[N+](=O)[O-])C(=O)N2)Cl)F
• IUPAC Name: (4Z)-1-(3-chloro-4-fluorophenyl)-4-[(5-nitrofuran-2-yl)methylidene]pyrazolidine-3,5-dione
• InChIKey: MSYMKEYWUWVZQY-TWGQIWQCSA-N
• INCHI: 1S/C14H7ClFN3O5/c15-10-5-7(1-3-11(10)16)18-14(21)9(13(20)17-18)6-8-2-4-12(24-8)19(22)23/h1-6H,(H,17,20)/b9-6-
• Isomeric SMILES: C1=CC(=C(C=C1N2C(=O)/C(=C\C3=CC=C(O3)[N+](=O)[O-])/C(=O)N2)Cl)F
• PubChem CID: 60111983
• Molecular Weight: 351.67

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Furans
      • Subclass Nitrofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Furans
• Subclass: Nitrofurans
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrofurans
• Alternative Parents: Nitroaromatic compounds Chlorobenzenes Fluorobenzenes Pyrazolidinones Aryl chlorides Aryl fluorides Heteroaromatic compounds Carboxylic acid hydrazides Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Azacyclic compounds Organic oxoazanium compounds Organonitrogen compounds Hydrocarbon derivatives Organic oxides Organic salts Carbonyl compounds Organochlorides Organofluorides Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - 2-nitrofuran - Chlorobenzene - Fluorobenzene - Halobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Pyrazolidinone - Benzenoid - Heteroaromatic compound - Pyrazolidine - Carboxylic acid hydrazide - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Oxacycle - Organic oxoazanium - Azacycle - Organooxygen compound - Organonitrogen compound - Organic salt - Organic oxygen compound - Organic nitrogen compound - Organohalogen compound - Organochloride - Organofluoride - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as nitrofurans. These are compounds containing a furan ring which bears a nitro group.
• 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)

DU-145 (51482 Activities)

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HT-29 (80576 Activities)

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T47D (39041 Activities)

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FaDu (1726 Activities)

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HeLa (62764 Activities)

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PPC-1 (301 Activities)

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Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 35.17, Max Conc. mM: 100
• Molecular Weight: 351.670 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 2
• Exact Mass: 351.006 Da
• Monoisotopic Mass: 351.006 Da
• Topological Polar Surface Area: 108.000 Ų
• Heavy Atom Count: 24
• Formal Charge: 0
• Complexity: 595.000
• 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