WAY-343972 - ≥98% , CAS No.518982-84-8

CAS: 518982-84-8 Cat. No.: W417459 Peso molecular: 296.41 PubChem CID: 5130381

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

interactions with the specific inhibitor binding site of gp41; A2B Adenosine Receptor Antagonists; antiretroviral potential; potential anti-HSV-1 compds; altering the lifespan of a eukaryotic organism.

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: 2.926
• Recuento HBD: 2
• Enlace rotable: 4

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C(NC(=S)N1)C2=CC=CS2)C(=O)OC(C)C
• IUPAC Name: propan-2-yl 6-methyl-2-sulfanylidene-4-thiophen-2-yl-3,4-dihydro-1H-pyrimidine-5-carboxylate
• InChIKey: CORCKTORTRFHJU-UHFFFAOYSA-N
• INCHI: 1S/C13H16N2O2S2/c1-7(2)17-12(16)10-8(3)14-13(18)15-11(10)9-5-4-6-19-9/h4-7,11H,1-3H3,(H2,14,15,18)
• Isómeros SMILES: CC1=C(C(NC(=S)N1)C2=CC=CS2)C(=O)OC(C)C
• PubChem CID: 5130381
• Peso molecular: 296.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Level5 Hydropyrimidines
          • Level6 Hydropyrimidine carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Hydropyrimidines
• Direct Parent: Hydropyrimidine carboxylic acids and derivatives
• Alternative Parents: Pyrimidinethiones 2-Thiopyrimidines Vinylogous amides Thiophenes Heteroaromatic compounds Enoate esters Thioureas Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Hydropyrimidine carboxylic acid derivative - 2-thiopyrimidine - Pyrimidinethione - Thiopyrimidine - Thiophene - Enoate ester - Heteroaromatic compound - Alpha,beta-unsaturated carboxylic ester - Vinylogous amide - Carboxylic acid ester - Thiourea - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Azacycle - Carbonyl group - Organic oxide - Organic oxygen compound - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as hydropyrimidine carboxylic acids and derivatives. These are compounds containing a hydrogenated pyrimidine ring which bears a carboxylic acid 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)

ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

Discover Target: ADORA1

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

ADORA2A Tclin Adenosine A2a receptor (16305 Activities)

Discover Target: ADORA2A

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

ADORA2B Tclin Adenosine A2b receptor (7672 Activities)

Discover Target: ADORA2B

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

ADORA3 Tchem Adenosine A3 receptor (15931 Activities)

Discover Target: ADORA3

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

Objetivos asociados (no humanos)

Pseudomonas aeruginosa (123386 Activities)

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Staphylococcus aureus (210822 Activities)

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Escherichia coli (133304 Activities)

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Salmonella enteritidis (727 Activities)

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Aspergillus niger (16508 Activities)

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Bacillus subtilis (32866 Activities)

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Listeria monocytogenes (2626 Activities)

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Candida albicans (78123 Activities)

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Human alphaherpesvirus 1 (11089 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• DMSO (mM) Solubilidad máxima: 10
• Peso molecular: 296.400 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 296.065 Da
• Monoisotopic Mass: 296.065 Da
• Topological Polar Surface Area: 111.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 421.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1