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

CAS: 688309-70-8 Cat. No.: B288181 Molecular Weight: 413.11 EC Number: 110-711-9

GRADE & PURITY Moligand™, ≥98%

Synonyms

N-[2,6-Dibromo-4-(1-methylethyl)phenyl]-N'-(3-pyridinyl)urea | BX430

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

N-[2, 6-Dibromo-4-(1-methylethyl)phenyl]-N'-(3-pyridinyl)urea | BX430

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Selective P2X4allosteric antagonist (IC50= 0.54μM). Exhibits >10-fold selectivity for human P2X4receptors over P2X1, P2X2, P2X3, P2X5and P2X7receptors. Binds noncompetitively at extracellular allosteric site. Effective at human and zebrafish, but not mou

Storage

Protected from light, Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

ANTAGONIST

Mechanism of action

Antagonist of P2X4

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 504762203
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504762203
• Canonical Smiles: 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)
• Isomeric SMILES: CC(C)C1=CC(=C(C(=C1)Br)NC(=O)NC2=CN=CC=C2)Br
• Molecular Weight: 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
    • Class Benzene and substituted derivatives
      • Subclass N-phenylureas

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Associated Targets(Human)

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)

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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

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 41.31, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 41.31, Max Conc. mM: 100
• Sensitivity: light sensitive
• Melt Point(°C): 164-168°C
• Molecular Weight: 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