GRADE & PURITY ≥98%

Synonyms

(5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

KY1220 KY1220 is a small molecule that destabilizes both β-catenin and Ras , via targeting the Wnt/β-catenin pathway with IC50 of 2.1 μM in HEK293 reporter cells.

Targets

Ras ; Wnt/β-catenin (HEK293 reporter cells-based assay) ; 2.1 μM

Specifications

Synonyms

(5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

KY1220 is a small molecule that destabilizes both β-catenin and Ras, via targeting the Wnt/β-catenin pathway with IC50 of 2.1 μM in HEK293 reporter cells.

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.

Purity

≥98%

Product Properties

• ALogP: 2.892
• hba_count: 1
• HBD Count: 2
• Rotatable Bond: 3

Names and Identifiers

• Pubchem Sid: 504763989
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763989
• Canonical Smiles: C1=CN(C(=C1)C=C2C(=O)NC(=S)N2)C3=CC=C(C=C3)[N+](=O)[O-]
• IUPAC Name: (5Z)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylideneimidazolidin-4-one
• InChIKey: FMLUAKSJMUPACD-WQLSENKSSA-N
• INCHI: 1S/C14H10N4O3S/c19-13-12(15-14(22)16-13)8-11-2-1-7-17(11)9-3-5-10(6-4-9)18(20)21/h1-8H,(H2,15,16,19,22)/b12-8-
• Isomeric SMILES: C1=CN(C(=C1)/C=C\2/C(=O)NC(=S)N2)C3=CC=C(C=C3)[N+](=O)[O-]
• Molecular Weight: 314.32
• Reaxy-Rn: 30137267
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=30137267&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: Alpha amino acids and derivatives Nitrobenzenes Nitroaromatic compounds Imidazolidinones Heteroaromatic compounds Thioureas Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Azacyclic compounds Organonitrogen compounds Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylpyrrole - Alpha-amino acid or derivatives - Nitrobenzene - Nitroaromatic compound - Monocyclic benzene moiety - Imidazolidinone - Benzenoid - Imidazolidine - Heteroaromatic compound - C-nitro compound - Organic nitro compound - Thiourea - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Azacycle - Organic oxoazanium - Organonitrogen compound - Organic oxide - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organosulfur compound - Organic oxygen compound - Organic zwitterion - Organic salt - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
• 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

Chemical and Physical Properties

• Solubility: Solubility (25°C) In vitro DMSO: 63 mg/mL (200.43 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO(mg / mL) Max Solubility: 63
• DMSO(mM) Max Solubility: 200.432680071265
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 314.320 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 314.047 Da
• Monoisotopic Mass: 314.047 Da
• Topological Polar Surface Area: 124.000 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 523.000
• 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