WWL 113 - ≥98% , CAS No.947669-86-5

CAS: 947669-86-5 Cat. No.: W287156 Peso molecular: 466.53 PubChem CID: 17759482

GRADE & PURITY ≥98%

Synonyms

WWL113 | 4′-[[[Methyl[[3-(4-pyridinyl)phenyl]methyl]amino]carbonyl]oxy]-[1,1′-Biphenyl]-4-carboxylic acid ethyl ester | Ethyl 4′-((methyl(3-(pyridin-4-yl)benzyl)carbamoyl)oxy)-[1,1′-biphenyl]-4-carboxylate | 4'-[[[Methyl[[3-(4-pyridinyl)phenyl]methyl]amin

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

WWL113 is a selective and orally active Ces3 and Ces1f inhibitor, with IC50 values of 120 nM and 100 nM for Ces3 and Ces1f, respectively. WWL113 appears to show excellent selectivity for the 60-kDa serine hydrolase (or hydrolases).

Specifications

Sinónimos

WWL113 | 4′-[[[Methyl[[3-(4-pyridinyl)phenyl]methyl]amino]carbonyl]oxy]-[1, 1′-Biphenyl]-4-carboxylic acid ethyl ester | Ethyl 4′-((methyl(3-(pyridin-4-yl)benzyl)carbamoyl)oxy)-[1, 1′-biphenyl]-4-carboxylate | 4'-[[[Methyl[[3-(4-pyridinyl)phenyl]methyl]amin

Especificaciones y pureza

≥98%

Mecanismos bioquímicos y fisiológicos

Carboxylesterase Ces3 and Ces1f inhibitor (IC50values are ~100 nM). Also inhibits ABHD6. Exhibits minimal activity against a panel of other serine hydrolases. Promotes lipid storage in adipocytes. Reduces weight gain in diet-induced obese mice and enhance

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.

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)OC(=O)N(C)CC3=CC(=CC=C3)C4=CC=NC=C4
• IUPAC Name: ethyl 4-[4-[methyl-[(3-pyridin-4-ylphenyl)methyl]carbamoyl]oxyphenyl]benzoate
• InChIKey: AKIIPHDGVCFVCC-UHFFFAOYSA-N
• INCHI: 1S/C29H26N2O4/c1-3-34-28(32)25-9-7-22(8-10-25)23-11-13-27(14-12-23)35-29(33)31(2)20-21-5-4-6-26(19-21)24-15-17-30-18-16-24/h4-19H,3,20H2,1-2H3
• Isómeros SMILES: CCOC(=O)C1=CC=C(C=C1)C2=CC=C(C=C2)OC(=O)N(C)CC3=CC(=CC=C3)C4=CC=NC=C4
• PubChem CID: 17759482
• Peso molecular: 466.53

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Phenylpyridines Benzoic acid esters Phenoxy compounds Benzoyl derivatives Heteroaromatic compounds Carbamate esters Carboxylic acid esters Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Biphenyl - 4-phenylpyridine - Benzoate ester - Benzoic acid or derivatives - Phenoxy compound - Benzoyl - Pyridine - Heteroaromatic compound - Carbamic acid ester - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Organoheterocyclic compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C 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

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

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 23.33, Max Conc. mM: 50
• Peso molecular: 466.500 g/mol
• XLogP3: 5.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 466.189 Da
• Monoisotopic Mass: 466.189 Da
• Topological Polar Surface Area: 68.700 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 664.000
• 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