WAY-327157 - ≥98% , CAS No.901599-43-7

CAS: 901599-43-7 Cat. No.: W417233 Fórmula: C₁₆H₁₃N₃O₂ Peso molecular: 279.29 PubChem CID: 4416580

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

antidepressant and anxiolytic-like effects; 5-HT3 receptor antagonist;

Specifications

Especificaciones y pureza

≥98%

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%

Propiedades del producto

ALogP

2.49

Recuento HBD

1

Enlace rotable

3

Nombres e identificadores

Pubchem Sid

504763012

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504763012

Sonrisas canónicas

COC1=CC=C(C=C1)NC(=O)C2=NC3=CC=CC=C3N=C2

IUPAC Name

N-(4-methoxyphenyl)quinoxaline-2-carboxamide

InChIKey

UUFCEPQEIQOEAL-UHFFFAOYSA-N

INCHI

1S/C16H13N3O2/c1-21-12-8-6-11(7-9-12)18-16(20)15-10-17-13-4-2-3-5-14(13)19-15/h2-10H,1H3,(H,18,20)

Isómeros SMILES

COC1=CC=C(C=C1)NC(=O)C2=NC3=CC=CC=C3N=C2

PubChem CID

4416580

Peso molecular

279.29

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Anilides
• Intermediate Tree Nodes: Not available
• Direct Parent: Aromatic anilides
• Alternative Parents: Quinoxalines Pyrazinecarboxamides Methoxyanilines Phenoxy compounds Methoxybenzenes Anisoles 2-heteroaryl carboxamides Alkyl aryl ethers Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aromatic anilide - Quinoxaline - Pyrazine carboxylic acid or derivatives - Pyrazinecarboxamide - Methoxyaniline - 2-heteroaryl carboxamide - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Pyrazine - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Ether - Carboxylic acid derivative - Organoheterocyclic compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as aromatic anilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with an aromatic group. They have the general structure RNC(=O)R', where R= benzene, and R = aryl 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)

HTR3A Tclin Serotonin 3a (5-HT3a) receptor (3366 Activities)

Discover Target: HTR3A

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

Mecanismos de acción

Propiedades químicas y físicas

• DMSO (mM) Solubilidad máxima: 10
• Peso molecular: 279.290 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 279.101 Da
• Monoisotopic Mass: 279.101 Da
• Topological Polar Surface Area: 64.099 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 355.000
• 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