ML 221 - Moligand™, 10mM in DMSO , Antagonist of apelin receptor, CAS No.877636-42-5, Antagonist of apelin receptor

CAS: 877636-42-5 Cat. No.: M426631 Peso molecular: 385.35

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

5-[(4-Nitrobenzoyl)oxy]-2-[(2-pyrimidinylthio)methyl]-4H-pyran-4-one

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Sinónimos

5-[(4-Nitrobenzoyl)oxy]-2-[(2-pyrimidinylthio)methyl]-4H-pyran-4-one

Especificaciones y pureza

Moligand™, 10mM in DMSO

Mecanismos bioquímicos y fisiológicos

Apelin receptor (APJ) antagonist (IC50values are 0.70 and 1.75μM in a cAMP assay andβ-arrestin assay, respectively). Displays >37-fold selectivity over the closely related angiotensin II type 1 (AT1) receptor. Exhibits no toxicity towards human hepatocyte

Condiciones de almacenamiento de almacenamiento

Store at -80°C

Enviado en

Dry ice packs + Cold packs

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

Grado

Moligand™

Tipo de acción

ANTAGONIST

Mecanismo de acción

Antagonist of apelin receptor

Nombres e identificadores

• Sonrisas canónicas: C1=CN=C(N=C1)SCC2=CC(=O)C(=CO2)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
• IUPAC Name: [4-oxo-6-(pyrimidin-2-ylsulfanylmethyl)pyran-3-yl] 4-nitrobenzoate
• InChIKey: UASIRTUMPRQVFY-UHFFFAOYSA-N
• INCHI: 1S/C17H11N3O6S/c21-14-8-13(10-27-17-18-6-1-7-19-17)25-9-15(14)26-16(22)11-2-4-12(5-3-11)20(23)24/h1-9H,10H2
• Isómeros SMILES: C1=CN=C(N=C1)SCC2=CC(=O)C(=CO2)OC(=O)C3=CC=C(C=C3)[N+](=O)[O-]
• WGK Alemania: 3
• Términos de entrada MeSH: 4-oxo-6-((pyrimidin-2-ylthio)methyl)-4H-pyran-3-yl 4-nitrobenzoate;ML221
• Peso molecular: 385.35
• Reaxy-Rn: 23023940
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23023940&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzoic acids and derivatives
• Alternative Parents: Benzoic acid esters Nitrobenzenes Benzoyl derivatives Nitroaromatic compounds Alkylarylthioethers Pyranones and derivatives Pyrimidines and pyrimidine derivatives Heteroaromatic compounds Carboxylic acid esters Cyclic ketones Monocarboxylic acids and derivatives Azacyclic compounds Sulfenyl compounds Oxacyclic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitrobenzoate - Benzoate ester - Nitrobenzene - Aryl thioether - Nitroaromatic compound - Benzoyl - Pyranone - Alkylarylthioether - Pyran - Pyrimidine - Heteroaromatic compound - Carboxylic acid ester - C-nitro compound - Organic nitro compound - Cyclic ketone - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Oxacycle - Organic oxoazanium - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Thioether - Sulfenyl compound - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organooxygen compound - Organosulfur compound - Organopnictogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrobenzoic acids and derivatives. These are compounds containing a nitrobenzoic acid moiety, which consists of a benzene ring bearing both a carboxylic acid group and a nitro group on two different ring carbon atoms.
• 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)

APLNR Tchem Apelin receptor (0 Activities)

Discover Target: APLNR

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

AGTR1 Tclin Type-1 angiotensin II receptor (5176 Activities)

Discover Target: AGTR1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

OPRK1 Tclin Kappa opioid receptor (16155 Activities)

Discover Target: OPRK1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Objetivos asociados (no humanos)

Aplnr Apelin receptor (201 Activities)

Discover Target: Aplnr

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

Plasma (328 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 385.400 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 6
• Exact Mass: 385.037 Da
• Monoisotopic Mass: 385.037 Da
• Topological Polar Surface Area: 150.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 646.000
• 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