LUF 5834 - ≥98%(HPLC) , CAS No.333962-91-7

CAS: 333962-91-7 Cat. No.: L288299 Formule: C₁₇H₁₂N₆OS Poids moléculaire: 348.38

GRADE & PURITY ≥98%(HPLC)

Synonyms

2-Amino-4-(4-hydroxyphenyl)-6-[(1H-imidazol-2-ylmethyl)thio]-3,5-pyridinedicarbonitrile | 2-Amino-4-(4-hydroxy-phenyl)-6-(1H-imidazol-2-ylmethylsulfanyl)-pyridine-3,5-dicarbonitrile | 2-amino-4-(4-hydroxyphenyl)-6-(1h-imidazol-2-ylmethylsulfanyl)pyridine-

Storage

Conserver à -20°C

Shipped In

Glacière + blocs de glace

Specifications

Synonymes

2-Amino-4-(4-hydroxyphenyl)-6-[(1H-imidazol-2-ylmethyl)thio]-3,5-pyridinedicarbonitrile | 2-Amino-4-(4-hydroxy-phenyl)-6-(1H-imidazol-2-ylmethylsulfanyl)-pyridine-3,5-dicarbonitrile | 2-amino-4-(4-hydroxyphenyl)-6-(1h-imidazol-2-ylmethylsulfanyl)pyridine-

Spécifications et pureté

≥98%(HPLC)

Mécanismes biochimiques et physiologiques

Agoniste partiel puissant des récepteurs A2A et A2Badénosine (Ki= 2,6 nM et EC50= 12 nM respectivement). Il présente également une sélectivité pour l'A1 par rapport à l'A3 (valeurs Ki de 2,6 et 538 nM respectivement).

Conditions de stockage de stockage

Conserver à -20°C

Expédié en

Glacière + blocs de glace

Type d'action

AGONIST

Pureté

≥98%(HPLC)

Noms et identifiants

• Sourires canoniques: C1=CC(=CC=C1C2=C(C(=NC(=C2C#N)SCC3=NC=CN3)N)C#N)O
• IUPAC Name: 2-amino-4-(4-hydroxyphenyl)-6-(1H-imidazol-2-ylmethylsulfanyl)pyridine-3,5-dicarbonitrile
• InChIKey: OFHKDLYFKPBXER-UHFFFAOYSA-N
• INCHI: 1S/C17H12N6OS/c18-7-12-15(10-1-3-11(24)4-2-10)13(8-19)17(23-16(12)20)25-9-14-21-5-6-22-14/h1-6,24H,9H2,(H2,20,23)(H,21,22)
• Isomères SMILES: C1=CC(=CC=C1C2=C(C(=NC(=C2C#N)SCC3=NC=CN3)N)C#N)O
• Poids moléculaire: 348.38
• Reaxy-Rn: 9727947
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9727947&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: 3-pyridinecarbonitriles Aminopyridines and derivatives Alkylarylthioethers 1-hydroxy-2-unsubstituted benzenoids Imidolactams Benzene and substituted derivatives Imidazoles Heteroaromatic compounds Sulfenyl compounds Nitriles Azacyclic compounds Primary amines Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylpyridine - Aryl thioether - 3-pyridinecarbonitrile - Aminopyridine - 1-hydroxy-2-unsubstituted benzenoid - Phenol - Alkylarylthioether - Monocyclic benzene moiety - Imidolactam - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Carbonitrile - Nitrile - Azacycle - Sulfenyl compound - Thioether - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organosulfur compound - Organic oxygen compound - Primary amine - Cyanide - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine 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

Cibles associées (humaines)

ADORA2A Tclin Adenosine receptor A2a (1 Activities)

Discover Target: ADORA2A

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

ADORA2B Tclin Adenosine receptor A2b (1 Activities)

Discover Target: ADORA2B

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

ADORA1 Tclin Adenosine receptor A1 (1 Activities)

Discover Target: ADORA1

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

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

Cibles associées (non humaines)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solvent:DMSO, Max Conc. mg/mL: 34.84, Max Conc. mM: 100
• Poids moléculaire: 348.400 g/mol
• XLogP3: 2.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 4
• Exact Mass: 348.079 Da
• Monoisotopic Mass: 348.079 Da
• Topological Polar Surface Area: 161.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 548.000
• 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