WAY-270318 - ≥98% , CAS No.721964-48-3

CAS: 721964-48-3 Cat. No.: W418016 Fórmula: C₁₄H₁₄N₄OS Peso molecular: 286.35216 PubChem CID: 3241878

GRADE & PURITY ≥98%

Synonyms

3-(4-ethoxyphenyl)-6-(methylthio)-[1,2,4]triazolo[4,3-b]pyridazine | 6-(methylthio)-3-p-phenetyl-[1,2,4]triazolo[4,3-b]pyridazine

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

altering the lifespan of a eukaryotic organism; inhibitor of protein kinases;

Specifications

Sinónimos

3-(4-ethoxyphenyl)-6-(methylthio)-[1,2,4]triazolo[4,3-b]pyridazine | 6-(methylthio)-3-p-phenetyl-[1,2,4]triazolo[4,3-b]pyridazine

Especificações e pureza

≥98%

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥98%

Propriedades do produto

ALogP

3.191

Ligação rotativa

4

Nomes e identificadores

Pubchem Sid

504762503

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504762503

Sorrisos canónicos

CCOC1=CC=C(C=C1)C2=NN=C3N2N=C(C=C3)SC

IUPAC Name

3-(4-ethoxyphenyl)-6-methylsulfanyl-[1,2,4]triazolo[4,3-b]pyridazine

InChIKey

OFUCMXPHVMKRTO-UHFFFAOYSA-N

INCHI

1S/C14H14N4OS/c1-3-19-11-6-4-10(5-7-11)14-16-15-12-8-9-13(20-2)17-18(12)14/h4-9H,3H2,1-2H3

SMILES isoméricas

CCOC1=CC=C(C=C1)C2=NN=C3N2N=C(C=C3)SC

PubChem CID

3241878

Peso molecular

286.35216

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azoles
      • Subclass Triazoles
        • Level5 Phenyltriazoles
          • Level6 Phenyl-1,2,4-triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Phenyltriazoles
• Direct Parent: Phenyl-1,2,4-triazoles
• Alternative Parents: Triazolopyridazines Phenoxy compounds Phenol ethers Alkylarylthioethers Alkyl aryl ethers Pyridazines and derivatives Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenyl-1,2,4-triazole - Triazolopyridazine - Phenoxy compound - Aryl thioether - Phenol ether - Alkyl aryl ether - Alkylarylthioether - Monocyclic benzene moiety - Pyridazine - Benzenoid - Heteroaromatic compound - Ether - Azacycle - Thioether - Sulfenyl compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenyl-1,2,4-triazoles. These are organic compounds containing a 1,2,4-triazole substituted by a phenyl 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

Alvos associados (humanos)

CYP1A2 Tchem Cytochrome P450 1A2 (1 Activities)

Discover Target: CYP1A2

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

HepG2 (196354 Activities)

Explore this target

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

Alvos associados (não humanos)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Mecanismos de ação

Propriedades químicas e físicas

• DMSO (mM) Solubilidade máxima: 10
• Peso molecular: 286.350 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 286.089 Da
• Monoisotopic Mass: 286.089 Da
• Topological Polar Surface Area: 77.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 312.000
• 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