AR-C 118925XX - Moligand™, ≥97%(HPLC) , Antagonist of P2Y 2 receptor, CAS No.216657-60-2, Antagonist of P2Y 2 receptor

CAS: 216657-60-2 Cat. No.: A287202 Molecular Weight: 537.59

GRADE & PURITY Moligand™, ≥97%(HPLC)

Synonyms

5-[[5-(2,8-Dimethyl-5H-dibenzo[a,d]cyclohepten-5-yl)-3,4-dihydro-2-oxo-4-thioxo-1(2H)-pyrimidinyl]methyl]-N-2H-tetrazol-5-yl-2-furancarboxamide

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

5-[[5-(2, 8-Dimethyl-5H-dibenzo[a, d]cyclohepten-5-yl)-3, 4-dihydro-2-oxo-4-thioxo-1(2H)-pyrimidinyl]methyl]-N-2H-tetrazol-5-yl-2-furancarboxamide

Specifications & Purity

Moligand™, ≥97%(HPLC)

Biochemical and Physiological Mechanisms

Selective, competitive P2Y2receptor antagonist. Inactive against a panel of 37 other receptors at a concentration of 10μM. Inhibits ATP-γS-induced mucin secretion in bronchial epithelial cells (IC50= 1μM). Inhibits P2Y2receptor-induced β-arrestin transloc

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 P2Y 2 receptor

Purity

≥97%(HPLC)

Names and Identifiers

• Pubchem Sid: 504771309
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771309
• Canonical Smiles: CC1=CC2=C(C=C1)C(C3=C(C=C2)C=C(C=C3)C)C4=CN(C(=O)NC4=S)CC5=CC=C(O5)C(=O)NC6=NNN=N6
• IUPAC Name: 5-[[5-(6,13-dimethyl-2-tricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2-oxo-4-sulfanylidenepyrimidin-1-yl]methyl]-N-(2H-tetrazol-5-yl)furan-2-carboxamide
• InChIKey: PVKNPGQAFNALOI-UHFFFAOYSA-N
• INCHI: 1S/C28H23N7O3S/c1-15-3-8-20-17(11-15)5-6-18-12-16(2)4-9-21(18)24(20)22-14-35(28(37)30-26(22)39)13-19-7-10-23(38-19)25(36)29-27-31-33-34-32-27/h3-12,14,24H,13H2,1-2H3,(H,30,37,39)(H2,29,31,32,33,34,36)
• Isomeric SMILES: CC1=CC2=C(C=C1)C(C3=C(C=C2)C=C(C=C3)C)C4=CN(C(=O)NC4=S)CC5=CC=C(O5)C(=O)NC6=NNN=N6
• MeSH Entry Terms: 5-((5-(6,13-dimethyl-2-tricyclo(9.4.0.03,8)pentadeca-1(11),3(8),4,6,9,12,14-heptaenyl)-2-oxo-4-sulfanylidenepyrimidin-1-yl)methyl)-N-(2H-tetrazol-5-yl)furan-2-carboxamide;AR-C118925XX;ARC 118925XX;ARC118925XX
• Molecular Weight: 537.59
• Reaxy-Rn: 29823449
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=29823449&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Dibenzocycloheptenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Dibenzocycloheptenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Dibenzocycloheptenes
• Alternative Parents: Pyrimidones Hydropyrimidines Tetrazoles Heteroaromatic compounds Furans Propargyl-type 1,3-dipolar organic compounds Oxacyclic compounds Carboximidic acids Azacyclic compounds Thiols Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dibenzocycloheptene - Pyrimidone - Hydropyrimidine - Pyrimidine - Azole - Furan - Tetrazole - Heteroaromatic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Arylthiol - Carboximidic acid - Organoheterocyclic compound - Azacycle - Oxacycle - Carboximidic acid derivative - Hydrocarbon derivative - Organic oxide - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as dibenzocycloheptenes. These are compounds containing a dibenzocycloheptene moiety, which consists of two benzene rings connected by a cycloheptene ring.
• 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)

P2RY2 Tclin P2Y purinoceptor 2 (7 Activities)

Discover Target: P2RY2

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

P2RY2 Tclin Purinergic receptor P2Y2 (1109 Activities)

Discover Target: P2RY2

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

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)

Explore this target

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: 53.76, Max Conc. mM: 100
• Sensitivity: Light sensitive
• Molecular Weight: 537.600 g/mol
• XLogP3: 4.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 537.158 Da
• Monoisotopic Mass: 537.158 Da
• Topological Polar Surface Area: 161.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 1010.000
• 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