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 Fórmula: C₂₆H₁₇N₃Na₂O₈S₂ Peso molecular: 609.54 PubChem CID: 44583582

CALIDAD & PUREZA Moligand™, ≥95%(HPLC)

Synonyms

1-Amino-9,10-dihydro-9,10-dioxo-4-[[4-(phenylamino)-3-sulfophenyl]amino]-2-anthracenesulfonic acid sodium salt

Storage

Room temperature,Desiccated

Shipped In

Normal

Especificaciones

Sinónimos

1-Amino-9,10-dihydro-9,10-dioxo-4-[[4-(phenylamino)-3-sulfophenyl]amino]-2-anthracenesulfonic acid sodium salt

Especificaciones y pureza

Moligand™, ≥95%(HPLC)

Mecanismos bioquímicos y fisiológicos

Highly potent P2Y12receptor antagonist (Ki= 24.9 nM). Unlikeclopidogrel, does not require bioactivation.

Condiciones de almacenamiento de almacenamiento

Room temperature,Desiccated

Enviado en

Normal

Grado

Moligand™

Tipo de acción

ANTAGONIST

Mecanismo de acción

Antagonist of P2Y 12 receptor

Pureza

≥95%(HPLC)

Nombres e identificadores

Sonrisas canónicas

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

Isómeros 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 molecular

609.54

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: 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
• Descripción: 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

Objetivos asociados (humanos)

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

Objetivos asociados (no humanos)

P2rx2 P2X purinoceptor 2 (106 Activities)

Discover Target: P2rx2

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solvent:water, Max Conc. mg/mL: 15.24, Max Conc. mM: 25
• Peso molecular: 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