BX 430 - Moligand™, ≥98% , Antagonist of P2X4, CAS No.688309-70-8, Antagonist of P2X4

CAS: 688309-70-8 Cat. No.: B288181 Fórmula: C₁₅H₁₅Br₂N₃O Peso molecular: 413.11 Número EC: 110-711-9

CALIDAD & PUREZA Moligand™, ≥98%

Synonyms

N-[2,6-Dibromo-4-(1-metiletil)fenil]-N'-(3-piridinil)urea | BX430

Storage

Protegido de la luz,Almacenar a -20°C

Shipped In

Hielera + almohadillas de hielo

Especificaciones

Sinónimos

N-[2,6-Dibromo-4-(1-metiletil)fenil]-N'-(3-piridinil)urea | BX430

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

Antagonista alostérico selectivo de P2X4 (IC50= 0,54μM). Presenta una selectividad >10 veces mayor para los receptores P2X4 humanos que para los receptores P2X1, P2X2, P2X3, P2X5y P2X7. Se une de forma no competitiva al sitio alostérico extracelular. Efic

Condiciones de almacenamiento de almacenamiento

Protegido de la luz,Almacenar a -20°C

Enviado en

Hielera + almohadillas de hielo

Grado

Moligand™

Tipo de acción

ANTAGONIST

Mecanismo de acción

Antagonist of P2X4

Pureza

≥98%

Nombres e identificadores

Pubchem Sid

504762203

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504762203

Sonrisas canónicas

CC(C)C1=CC(=C(C(=C1)Br)NC(=O)NC2=CN=CC=C2)Br

IUPAC Name

1-(2,6-dibromo-4-propan-2-ylphenyl)-3-pyridin-3-ylurea

InChIKey

JFNKIJKRXKPQCC-UHFFFAOYSA-N

INCHI

1S/C15H15Br2N3O/c1-9(2)10-6-12(16)14(13(17)7-10)20-15(21)19-11-4-3-5-18-8-11/h3-9H,1-2H3,(H2,19,20,21)

Isómeros SMILES

CC(C)C1=CC(=C(C(=C1)Br)NC(=O)NC2=CN=CC=C2)Br

Peso molecular

413.11

Reaxy-Rn

27895906

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27895906&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: N-phenylureas
• Intermediate Tree Nodes: Not available
• Direct Parent: N-phenylureas
• Alternative Parents: Phenylpropanes Cumenes Bromobenzenes Pyridines and derivatives Aryl bromides Heteroaromatic compounds Ureas Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organobromides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-phenylurea - Cumene - Phenylpropane - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Pyridine - Heteroaromatic compound - Carbonic acid derivative - Urea - Organoheterocyclic compound - Azacycle - Organooxygen compound - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea 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

Objetivos asociados (humanos)

P2RX4 Tchem P2X purinoceptor 4 (6 Activities)

Discover Target: P2RX4

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

P2RX5 Tchem P2X purinoceptor 5 (52 Activities)

Discover Target: P2RX5

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

POLB Tchem DNA polymerase beta (23632 Activities)

Discover Target: POLB

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

P2RX4 Tchem P2X purinoceptor 4 (516 Activities)

Discover Target: P2RX4

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

P2RX7 Tchem P2X purinoceptor 7 (5534 Activities)

Discover Target: P2RX7

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

U2OS (164939 Activities)

Explore this target

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

HEK293 (82097 Activities)

Explore this target

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

HeLa (62764 Activities)

Explore this target

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

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

Discover Target: GNAS

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

CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)

Discover Target: CGA

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

Plasmodium falciparum (966862 Activities)

Explore this target

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

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 41.31, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 41.31, Max Conc. mM: 100
• Sensibilidad: light sensitive
• Punto de fusión (°C): 164-168°C
• Peso molecular: 413.110 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 412.956 Da
• Monoisotopic Mass: 410.958 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 342.000
• 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