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

CAS: 518982-84-8 Cat. No.: W417459 Summenformel: C₁₃H₁₆N₂O₂S₂ Molekulargewicht: 296.41 PubChem CID: 5130381

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

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

Spezifikationen & Reinheit

≥98%

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥98%

Produkteigenschaften

• ALogP: 2.926
• HBD-Zahl: 2
• Rotationsfähige Bindung: 4

Namen und Kennungen

• Pubchem Sid: 528768012
• Kanonisches Lächeln: 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)
• Isomere SMILES: CC1=C(C(NC(=S)N1)C2=CC=CS2)C(=O)OC(C)C
• PubChem CID: 5130381
• Molekulargewicht: 296.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Diazines
      • Subclass Pyrimidines and pyrimidine derivatives
        • Ebene5 Hydropyrimidines
          • Ebene6 Hydropyrimidine carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (menschlich)

ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

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ADORA2A Tclin Adenosine A2a receptor (16305 Activities)

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ADORA2B Tclin Adenosine A2b receptor (7672 Activities)

Discover Target: ADORA2B

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ADORA3 Tchem Adenosine A3 receptor (15931 Activities)

Discover Target: ADORA3

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Zugehörige Ziele (nicht menschlich)

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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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• DMSO (mM) Maximale Löslichkeit: 10
• Molekulargewicht: 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