PSB 0739 - Moligand™, ≥95% (HPLC) , Antagonist of P2Y 12 receptor, CAS No.1052087-90-7, Antagonist of P2Y 12 receptor

CAS: 1052087-90-7 Cat. No.: P287180 Formula: C₂₆H₁₇N₃Na₂O₈S₂ Peso molecolare: 609.54 PubChem CID: 44583582

QUALITÀ & PUREZZA Moligand™, ≥95%(HPLC)

Synonyms

sale sodico dell'acido 1-amino-9,10-diidro-9,10-diosso-4-[[4-(fenilammino)-3-solfofenil]ammino]-2-antracenesolfonico

Storage

Temperatura ambiente, essiccato

Shipped In

Normale

Specifiche

Sinonimi

sale sodico dell'acido 1-amino-9,10-diidro-9,10-diosso-4-[[4-(fenilammino)-3-solfofenil]ammino]-2-antracenesolfonico

Specifiche e purezza

Moligand™, ≥95% (HPLC)

Meccanismi biochimici e fisiologici

Antagonista altamente potente del recettore P2Y12 (Ki= 24,9 nM). A differenza dellopidogrel, non richiede bioattivazione.

Condizioni di conservazione di stoccaggio

Temperatura ambiente, essiccato

Spedito in

Normale

Grado

Moligand™

Tipo di azione

ANTAGONIST

Meccanismo d'azione

Antagonist of P2Y 12 receptor

Purezza

≥95%(HPLC)

Nomi e identificatori

Sorrisi canonici

C1=CC=C(C=C1)NC2=C(C=C(C=C2)NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

IUPAC Name

disodium;1-amino-4-(4-anilino-3-sulfonatoanilino)-9,10-dioxoanthracene-2-sulfonate

InChIKey

QBLLYXXXOJUNCV-UHFFFAOYSA-L

INCHI

1S/C26H19N3O8S2.2Na/c27-24-21(39(35,36)37)13-19(22-23(24)26(31)17-9-5-4-8-16(17)25(22)30)29-15-10-11-18(20(12-15)38(32,33)34)28-14-6-2-1-3-7-14;;/h1-13,28-29H,27H2,(H,32,33,34)(H,35,36,37);;/q;2*+1/p-2

Isomeri SMILES

C1=CC=C(C=C1)NC2=C(C=C(C=C2)NC3=CC(=C(C4=C3C(=O)C5=CC=CC=C5C4=O)N)S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+]

PubChem CID

44583582

Peso molecolare

609.54

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Anthracenes
      • Subclass Anthraquinones

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Anthracenes
• Subclass: Anthraquinones
• Intermediate Tree Nodes: Not available
• Direct Parent: Anthraquinones
• Alternative Parents: Benzenesulfonic acids and derivatives Benzenesulfonyl compounds 1-sulfo,2-unsubstituted aromatic compounds Aryl ketones Aniline and substituted anilines Primary aromatic amines Vinylogous amides Sulfonyls Organosulfonic acids Secondary amines Organic sodium salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 9,10-anthraquinone - Anthraquinone - Benzenesulfonate - Arylsulfonic acid or derivatives - Benzenesulfonyl group - 1-sulfo,2-unsubstituted aromatic compound - Aniline or substituted anilines - Aryl ketone - Monocyclic benzene moiety - Primary aromatic amine - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Organosulfonic acid - Sulfonyl - Vinylogous amide - Ketone - Secondary amine - Organic alkali metal salt - Organic oxygen compound - Organic nitrogen compound - Amine - Primary amine - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organic sodium salt - Organic oxide - Organic salt - Organic cation - Aromatic homopolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as anthraquinones. These are organic compounds containing either anthracene-9,10-quinone, 1,4-anthraquinone, or 1,2-anthraquinone.
• 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

Obiettivi associati (umani)

P2RY12 Tclin P2Y purinoceptor 12 (4 Activities)

Discover Target: P2RY12

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

P2RY12 Tclin Purinergic receptor P2Y12 (2369 Activities)

Discover Target: P2RY12

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

Obiettivi associati (non umani)

P2rx2 P2X purinoceptor 2 (106 Activities)

Discover Target: P2rx2

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Solvent:water, Max Conc. mg/mL: 15.24, Max Conc. mM: 25
• Peso molecolare: 609.500 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 4
• Exact Mass: 609.025 Da
• Monoisotopic Mass: 609.025 Da
• Topological Polar Surface Area: 215.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 1120.000
• 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: 3

XLogP3