Atopaxar - Moligand™, ≥98% , Proteinase-activated receptor 1 antagonist, CAS No.751475-53-3, Proteinase-activated receptor 1 antagonist

CAS: 751475-53-3 Cat. No.: A412332 Formule: C₂₉H₃₈FN₃O₅ Poids moléculaire: 527.63

GRADE & PURITY Moligand™, ≥98%

Synonyms

Atopaxar (USAN) | NCGC00346938-03 | 1-(3-(tert-butyl)-4-methoxy-5-morpholinophenyl)-2-(5,6-diethoxy-7-fluoro-1-iminoisoindolin-2-yl)ethan-1-one | ATOPAXAR [INN] | Atopaxar [USAN] | CHEBI:177793 | LMST05010014 | 2-(5,6-DIETHOXY-7-FLUORO-1-IMINO-1,3-DIHYDRO

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

Atopaxar (E5555) is a potent, orally active, selective and reversible thrombin receptor protease-activated receptor-1 (PAR-1) antagonist. Atopaxar, an antiplatelet agent, interferes with platelet signaling. Atopaxar can be used for the research of atherothrombotic disease                       

Information

Atopaxar (E5555, ER-172594-00) is a potent and orally-active inhibitor of Protease-activated receptor-1 (PAR-1). E5555 inhibited the binding of a high-affinity thrombin receptor-activating peptide ([(3)H]haTRAP) to PAR-1 with IC50 of 0.019μM.

Specifications

Synonymes

Atopaxar (USAN) | NCGC00346938-03 | 1-(3-(tert-butyl)-4-methoxy-5-morpholinophenyl)-2-(5,6-diethoxy-7-fluoro-1-iminoisoindolin-2-yl)ethan-1-one | ATOPAXAR [INN] | Atopaxar [USAN] | CHEBI:177793 | LMST05010014 | 2-(5,6-DIETHOXY-7-FLUORO-1-IMINO-1,3-DIHYDRO

Spécifications et pureté

Moligand™, ≥98%

Mécanismes biochimiques et physiologiques

Atopaxar (E5555, ER-172594-00) is a potent and orally-active inhibitor of Protease-activated receptor-1 (PAR-1). E5555 inhibited the binding of a high-affinity thrombin receptor-activating peptide ([(3)H]haTRAP) to PAR-1 with IC50 of 0.019μM.

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

ANTAGONIST

Mécanisme d'action

Proteinase-activated receptor 1 antagonist

Pureté

≥98%

Propriétés du produit

• ALogP: 4.6

Noms et identifiants

• Pubchem Sid: 504765478
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504765478
• Sourires canoniques: CCOC1=C(C(=C2C(=C1)CN(C2=N)CC(=O)C3=CC(=C(C(=C3)N4CCOCC4)OC)C(C)(C)C)F)OCC
• IUPAC Name: 1-(3-tert-butyl-4-methoxy-5-morpholin-4-ylphenyl)-2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)ethanone
• InChIKey: QWKAUGRRIXBIPO-UHFFFAOYSA-N
• INCHI: 1S/C29H38FN3O5/c1-7-37-23-15-19-16-33(28(31)24(19)25(30)27(23)38-8-2)17-22(34)18-13-20(29(3,4)5)26(35-6)21(14-18)32-9-11-36-12-10-32/h13-15,31H,7-12,16-17H2,1-6H3
• Isomères SMILES: CCOC1=C(C(=C2C(=C1)CN(C2=N)CC(=O)C3=CC(=C(C(=C3)N4CCOCC4)OC)C(C)(C)C)F)OCC
• Poids moléculaire: 527.63
• Reaxy-Rn: 11849904
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=11849904&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Phenylmorpholines Phenylpropanes Aminophenyl ethers Methoxyanilines Isoindolines Isoindoles Phenoxy compounds Anisoles Aryl alkyl ketones Methoxybenzenes Benzoyl derivatives Dialkylarylamines Alkyl aryl ethers Aryl fluorides Imidolactams Carboximidamides Carboxamidines Azacyclic compounds Oxacyclic compounds Dialkyl ethers Organopnictogen compounds Organic oxides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alkyl-phenylketone - Phenylmorpholine - Isoindoline - Isoindole - Aminophenyl ether - Isoindole or derivatives - Phenylpropane - Methoxyaniline - Anisole - Benzoyl - Phenoxy compound - Phenol ether - Tertiary aliphatic/aromatic amine - Aryl alkyl ketone - Dialkylarylamine - Aniline or substituted anilines - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - Aryl halide - Imidolactam - Aryl fluoride - Benzenoid - Morpholine - Oxazinane - Tertiary amine - Carboximidamide - Oxacycle - Azacycle - Amidine - Carboxylic acid amidine - Dialkyl ether - Ether - Organoheterocyclic compound - Organic oxide - Organofluoride - Organonitrogen compound - Organic nitrogen compound - Amine - Organopnictogen compound - Hydrocarbon derivative - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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

Cibles associées (humaines)

F2R Tclin Proteinase-activated receptor 1 (3 Activities)

Discover Target: F2R

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

F2R Tclin Proteinase-activated receptor 1 (1799 Activities)

Discover Target: F2R

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

F2RL1 Tchem Proteinase-activated receptor 2 (703 Activities)

Discover Target: F2RL1

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: DMSO：250 mg/mL (473.82 mM; Need ultrasonic)
• Poids moléculaire: 527.600 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 10
• Exact Mass: 527.28 Da
• Monoisotopic Mass: 527.28 Da
• Topological Polar Surface Area: 84.300 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 817.000
• 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

Foire aux questions

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 751475-53-3, the molecular formula is C29H38FN3O5, and the molecular weight is 527.63 g/mol. InChIKey QWKAUGRRIXBIPO-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.