KRM-III - Moligand™, ≥99% , CAS No.79220-94-3

CAS: 79220-94-3 Cat. No.: K649648 Formule: C₁₅H₁₂N₂S Poids moléculaire: 252.33 Numéro CE: 663-859-6 PubChem CID: 736689

GRADE & PURITY Moligand™, ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

KRM-III is a potent and orally active T-cell antigen receptor (TCR) inhibitor. KRM-III inhibits TCR - and phorbol myristate acetate/ionomycin-induced activation of nuclear factor of activated T cells (NFAT) and T-cell proliferation with an IC 50 of ~5 μM. Anti-inflammatory activity.

Specifications

Spécifications et pureté

Moligand™, ≥99%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Pureté

≥99%

Noms et identifiants

• Sourires canoniques: C1=CC=C(C=C1)C2=CN(C(=S)N2)C3=CC=CC=C3
• IUPAC Name: 3,5-diphenyl-1H-imidazole-2-thione
• InChIKey: QKOAQVKXZJFMET-UHFFFAOYSA-N
• INCHI: 1S/C15H12N2S/c18-15-16-14(12-7-3-1-4-8-12)11-17(15)13-9-5-2-6-10-13/h1-11H,(H,16,18)
• Isomères SMILES: C1=CC=C(C=C1)C2=CN(C(=S)N2)C3=CC=CC=C3
• PubChem CID: 736689
• Poids moléculaire: 252.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Phenylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: N-substituted imidazoles Imidazolethiones Benzene and substituted derivatives Heteroaromatic compounds Thioureas Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 5-phenylimidazole - 1-phenylimidazole - 4-phenylimidazole - Monocyclic benzene moiety - Imidazole-2-thione - N-substituted imidazole - Benzenoid - Heteroaromatic compound - Thiourea - Azacycle - Organosulfur compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or 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

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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)

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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

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RAB9A Tbio Ras-related protein Rab-9A (22488 Activities)

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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)

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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)

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Cibles associées (non humaines)

Saccharomyces cerevisiae (19171 Activities)

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Plasmodium falciparum (966862 Activities)

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PYK Pyruvate kinase (6726 Activities)

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ddn Putative uncharacterized protein (49 Activities)

Discover Target: ddn

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Rorc Nuclear receptor ROR-gamma (89407 Activities)

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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)

Discover Target: ffp

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: DMSO : 100 mg/mL (396.31 mM; Need ultrasonic)
• Poids moléculaire: 252.300 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 252.072 Da
• Monoisotopic Mass: 252.072 Da
• Topological Polar Surface Area: 47.400 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 338.000
• 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