VU 0463271 - ≥98%(HPLC) , CAS No.1391737-01-1

CAS: 1391737-01-1 Cat. No.: V288619 Fórmula: C₁₉H₁₈N₄OS₂ Peso molecular: 382.5 PubChem CID: 70690453

GRADE & PURITY ≥98%(HPLC)

Synonyms

VU0463271 | N-Ciclopropil-N-(4-metil-2-tiazolil)-2-[(6-fenil-3-piridazinil)tio]acetamida, N-Ciclopropil-N-(4-metil-2-tiazolil)-2-[(6-fenil-3-piridazinil)tio]-acetamida, N-Ciclopropil-N-(4-metiltiazol-2-il)-2-(6-fenilpiridazin-3-iltio)acetamida

Storage

Armazenar a -20°C

Shipped In

Arca de gelo + almofadas de gelo

Specifications

Sinónimos

VU0463271 | N-Ciclopropil-N-(4-metil-2-tiazolil)-2-[(6-fenil-3-piridazinil)tio]acetamida, N-Ciclopropil-N-(4-metil-2-tiazolil)-2-[(6-fenil-3-piridazinil)tio]-acetamida, N-Ciclopropil-N-(4-metiltiazol-2-il)-2-(6-fenilpiridazin-3-iltio)acetamida

Especificações e pureza

≥98%(HPLC)

Mecanismos bioquímicos e fisiológicos

O VU0463271 é um inibidor potente e seletivo do cotransportador de cloreto de potássio 2 (KCC2) que apresenta uma potência muito superior à dos seus análogos estruturais VU0255011 (ML077) e VU0240511 (IC50 = 61, 537 e 568 nM, respetivamente). O VU0463271

Condições de armazenamento de armazenamento

Armazenar a -20°C

Enviado em

Arca de gelo + almofadas de gelo

Pureza

≥98%(HPLC)

Nomes e identificadores

• Pubchem Sid: 528767658
• Sorrisos canónicos: CC1=CSC(=N1)N(C2CC2)C(=O)CSC3=NN=C(C=C3)C4=CC=CC=C4
• IUPAC Name: N-cyclopropyl-N-(4-methyl-1,3-thiazol-2-yl)-2-(6-phenylpyridazin-3-yl)sulfanylacetamide
• InChIKey: DPONSKCACOZTGN-UHFFFAOYSA-N
• INCHI: 1S/C19H18N4OS2/c1-13-11-26-19(20-13)23(15-7-8-15)18(24)12-25-17-10-9-16(21-22-17)14-5-3-2-4-6-14/h2-6,9-11,15H,7-8,12H2,1H3
• SMILES isoméricas: CC1=CSC(=N1)N(C2CC2)C(=O)CSC3=NN=C(C=C3)C4=CC=CC=C4
• PubChem CID: 70690453
• Peso molecular: 382.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Diazines
      • Subclass Pyridazines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Diazines
• Subclass: Pyridazines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridazines
• Alternative Parents: Alkylarylthioethers 2,4-disubstituted thiazoles Benzene and substituted derivatives Tertiary carboxylic acid amides Heteroaromatic compounds Sulfenyl compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyridazine - Aryl thioether - 2,4-disubstituted 1,3-thiazole - Alkylarylthioether - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Tertiary carboxylic acid amide - Thiazole - Carboxamide group - Carboxylic acid derivative - Azacycle - Sulfenyl compound - Thioether - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Carbonyl group - Organosulfur compound - Organic oxygen compound - Organic oxide - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylpyridazines. These are organic compounds containing a pyridazine ring 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)

SLC12A5 Tchem Solute carrier family 12 member 5 (1 Activities)

Discover Target: SLC12A5

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

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

Alvos associados (não humanos)

Rattus norvegicus (775804 Activities)

Explore this target

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

Slc12a5 Solute carrier family 12 member 5 (58 Activities)

Discover Target: Slc12a5

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solvent:DMSO, Max Conc. mg/mL: 19.12, Max Conc. mM: 50; Solvent:ethanol, Max Conc. mg/mL: 3.83, Max Conc. mM: 10 with gentle warming
• Peso molecular: 382.500 g/mol
• XLogP3: 3.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 382.092 Da
• Monoisotopic Mass: 382.092 Da
• Topological Polar Surface Area: 113.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 484.000
• 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