TH 5487 - Moligand™, ≥98% , Inhibitor of 8-oxoguanine DNA glycosylase, CAS No.2304947-71-3, Inhibitor of 8-oxoguanine DNA glycosylase

CAS: 2304947-71-3 Cat. No.: T288613 Peso molecular: 541.18 PubChem CID: 137321164

GRADE & PURITY Moligand™, ≥98%

Synonyms

4-(4-Bromo-2,3-dihydro-2-oxo-1H-benzimidazol-1-yl)-N-(4-iodophenyl)-1-piperidinecarboxamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

product description：

TH5487 is a selective active-site inhibitor of 8-oxoguanine DNA glycosylase 1 (OGG1) with IC50 of 342 nM.

Specifications

Sinónimos

4-(4-Bromo-2, 3-dihydro-2-oxo-1H-benzimidazol-1-yl)-N-(4-iodophenyl)-1-piperidinecarboxamide

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

Selective 8-oxoguanine DNA glycosylase 1 (OGG1) inhibitor (IC50= 342 nM). Selective for OGG1 over other base excision repair enzymes. Inhibits OGG1 binding to 8-oxoG in DNA and suppresses proinflammatory gene expression in TNF-α stimulated lung epithelial

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of 8-oxoguanine DNA glycosylase

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504773494
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504773494
• Sonrisas canónicas: C1CN(CCC1N2C3=C(C(=CC=C3)Br)NC2=O)C(=O)NC4=CC=C(C=C4)I
• IUPAC Name: 4-(4-bromo-2-oxo-3H-benzimidazol-1-yl)-N-(4-iodophenyl)piperidine-1-carboxamide
• InChIKey: FZLKVWWPFOLPKF-UHFFFAOYSA-N
• INCHI: 1S/C19H18BrIN4O2/c20-15-2-1-3-16-17(15)23-19(27)25(16)14-8-10-24(11-9-14)18(26)22-13-6-4-12(21)5-7-13/h1-7,14H,8-11H2,(H,22,26)(H,23,27)
• PubChem CID: 137321164
• Términos de entrada MeSH: 4-(4-Bromo-2-oxo-3H-benzimidazol-1-yl)-N-(4-iodophenyl)piperidine-1-carboxamide;TH5487
• Peso molecular: 541.18

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Piperidinecarboxamides Benzimidazoles Iodobenzenes N-substituted imidazoles Aryl iodides Aryl bromides Heteroaromatic compounds Ureas Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organoiodides Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-phenylurea - Piperidinecarboxamide - 1-piperidinecarboxamide - Benzimidazole - Iodobenzene - Halobenzene - Piperidine - N-substituted imidazole - Aryl iodide - Aryl halide - Aryl bromide - Heteroaromatic compound - Imidazole - Azole - Urea - Carbonic acid derivative - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organoiodide - Organobromide - Organohalogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea 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

Objetivos asociados (humanos)

OGG1 Tchem N-glycosylase/DNA lyase (0 Activities)

Discover Target: OGG1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 54.12, Max Conc. mM: 100
• Peso molecular: 541.200 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 539.966 Da
• Monoisotopic Mass: 539.966 Da
• Topological Polar Surface Area: 64.700 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 564.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1