WAY-639872 - ≥98% , CAS No.796119-18-1

CAS: 796119-18-1 Cat. No.: W417827 Fórmula: C₂₁H₂₁N₃O₃ Peso molecular: 363.41 PubChem CID: 4879545

GRADE & PURITY ≥98%

Synonyms

N-(2-Morpholinophenyl)-2-(quinolin-8-yloxy)acetamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

NaV1.7 inhibitor

Specifications

Sinónimos

N-(2-Morpholinophenyl)-2-(quinolin-8-yloxy)acetamide

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

2.486

Recuento HBD

1

Enlace rotable

5

Nombres e identificadores

Pubchem Sid

504763162

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504763162

Sonrisas canónicas

C1COCCN1C2=CC=CC=C2NC(=O)COC3=CC=CC4=C3N=CC=C4

IUPAC Name

N-(2-morpholin-4-ylphenyl)-2-quinolin-8-yloxyacetamide

InChIKey

ZJRDHGFMVANNGO-UHFFFAOYSA-N

INCHI

1S/C21H21N3O3/c25-20(15-27-19-9-3-5-16-6-4-10-22-21(16)19)23-17-7-1-2-8-18(17)24-11-13-26-14-12-24/h1-10H,11-15H2,(H,23,25)

Isómeros SMILES

C1COCCN1C2=CC=CC=C2NC(=O)COC3=CC=CC4=C3N=CC=C4

PubChem CID

4879545

Peso molecular

363.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Oxazinanes
      • Subclass Morpholines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Oxazinanes
• Subclass: Morpholines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylmorpholines
• Alternative Parents: Quinolines and derivatives 2'-Aminoanilides Phenol ethers N-arylamides Dialkylarylamines Aniline and substituted anilines Alkyl aryl ethers Pyridines and derivatives Heteroaromatic compounds Secondary carboxylic acid amides Amino acids and derivatives Oxacyclic compounds Dialkyl ethers Azacyclic compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylmorpholine - 2'-aminoanilide - Quinoline - Anilide - Phenol ether - Aniline or substituted anilines - Dialkylarylamine - N-arylamide - Tertiary aliphatic/aromatic amine - Alkyl aryl ether - Pyridine - Monocyclic benzene moiety - Benzenoid - Heteroaromatic compound - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Amine - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylmorpholines. These are aromatic compounds containing a morpholine ring and a benzene ring linked to each other through a CC or a 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

Objetivos asociados (humanos)

SCN5A Tclin Sodium channel protein type 5 subunit alpha (1 Activities)

Discover Target: SCN5A

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

SCN9A Tclin Sodium channel protein type 9 subunit alpha (2 Activities)

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

SCN5A Tclin Sodium channel protein type V alpha subunit (3462 Activities)

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

POLI Tchem DNA polymerase iota (116820 Activities)

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Liver (3974 Activities)

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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

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

SMN1 Tchem Survival motor neuron protein (34246 Activities)

Discover Target: SMN1

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Objetivos asociados (no humanos)

Scn9a Sodium channel protein type IX alpha subunit (69 Activities)

Discover Target: Scn9a

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

Plasmodium falciparum (966862 Activities)

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Plasma (328 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• DMSO (mM) Solubilidad máxima: 10
• Peso molecular: 363.400 g/mol
• XLogP3: 2.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 363.158 Da
• Monoisotopic Mass: 363.158 Da
• Topological Polar Surface Area: 63.700 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 483.000
• 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