BPTU - Moligand™, ≥98%(HPLC) , Allosteric modulator of P2Y 1 receptor, CAS No.870544-59-5, Allosteric modulator of P2Y 1 receptor

CAS: 870544-59-5 Cat. No.: B287832 Summenformel: C₂₃H₂₂F₃N₃O₃ Molekulargewicht: 445.43

GRADE & PURITY Moligand™, ≥98%(HPLC)

Synonyms

N-[2-[2-(1,1-Dimethylethyl)phenoxy]-3-pyridinyl]-N'-[4-(trifluoromethoxy)phenyl]urea | BMS-646786

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyme

N-[2-[2-(1,1-Dimethylethyl)phenoxy]-3-pyridinyl]-N'-[4-(trifluoromethoxy)phenyl]urea | BMS-646786

Spezifikationen & Reinheit

Moligand™, ≥98%(HPLC)

Biochemische und physiologische Mechanismen

Allosteric antagonist of P2Y1(EC50= 0.06-0.3 μM). Non-nucleotide ligand. Binds receptor outside of the helical bundle. Blocks inhibition of spontaneous contraction of rat and mouse colon induced by electrical field stimulation, nicotine and P2Y agonists.

Storage

Protected from light,Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Aktionsart

ALLOSTERIC MODULATOR

Mechanismus der Wirkung

Allosteric modulator of P2Y 1 receptor

Reinheit

≥98%(HPLC)

Namen und Kennungen

• Pubchem Sid: 504766497
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504766497
• Kanonisches Lächeln: CC(C)(C)C1=CC=CC=C1OC2=C(C=CC=N2)NC(=O)NC3=CC=C(C=C3)OC(F)(F)F
• IUPAC Name: 1-[2-(2-tert-butylphenoxy)pyridin-3-yl]-3-[4-(trifluoromethoxy)phenyl]urea
• InChIKey: AHFLGPTXSIRAQK-UHFFFAOYSA-N
• INCHI: 1S/C23H22F3N3O3/c1-22(2,3)17-7-4-5-9-19(17)31-20-18(8-6-14-27-20)29-21(30)28-15-10-12-16(13-11-15)32-23(24,25)26/h4-14H,1-3H3,(H2,28,29,30)
• Isomere SMILES: CC(C)(C)C1=CC=CC=C1OC2=C(C=CC=N2)NC(=O)NC3=CC=C(C=C3)OC(F)(F)F
• MeSH-Eintrag: 1-(2-(2-tert-butylphenoxy)pyridin-3-yl)-3-(4-(trifluoromethoxy)phenyl)urea
• Molekulargewicht: 445.43
• Reaxy-Rn: 23420358
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=23420358&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Ethers

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Ethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diarylethers
• Alternative Parents: N-phenylureas Phenylpropanes Phenoxy compounds Phenol ethers Pyridines and derivatives Heteroaromatic compounds Ureas Trihalomethanes Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diaryl ether - N-phenylurea - Phenylpropane - Phenoxy compound - Phenol ether - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Urea - Trihalomethane - Organoheterocyclic compound - Azacycle - Alkyl halide - Halomethane - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Alkyl fluoride - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
• 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

Zugehörige Ziele (menschlich)

P2RY1 Tchem P2Y purinoceptor 1 (5 Activities)

Discover Target: P2RY1

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

P2RY6 Tchem Pyrimidinergic receptor P2Y6 (717 Activities)

Discover Target: P2RY6

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

P2RY1 Tchem Purinergic receptor P2Y1 (1327 Activities)

Discover Target: P2RY1

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

P2RY11 Tchem Purinergic receptor P2Y11 (134 Activities)

Discover Target: P2RY11

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

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

Caco-2 (12174 Activities)

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

HepG2 (196354 Activities)

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

P2RY14 Tchem Purinergic receptor P2Y14 (692 Activities)

Discover Target: P2RY14

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

Liver microsomes (16955 Activities)

Explore this target

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

Zugehörige Ziele (nicht menschlich)

Rattus norvegicus (775804 Activities)

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Plasma (328 Activities)

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

Serum (58 Activities)

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

SARS-CoV-2 (38078 Activities)

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solvent:DMSO, Max Conc. mg/mL: 44.54, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 44.54, Max Conc. mM: 100
• Empfindlichkeit: light sensitive
• Molekulargewicht: 445.400 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 6
• Exact Mass: 445.161 Da
• Monoisotopic Mass: 445.161 Da
• Topological Polar Surface Area: 72.500 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 604.000
• 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