A 425619 - Moligand™, ≥95% , Channel blocker of TRPV1, CAS No.581809-67-8, Channel blocker of TRPV1

CAS: 581809-67-8 Cat. No.: A288088 Fórmula: C₁₈H₁₄F₃N₃O Peso molecular: 345.32

GRADE & PURITY Moligand™, ≥95%

Synonyms

1-(4-(trifluorometil)benzil)-3-(isoquinolina-5-il)ureia | 1-isoquinolina-5-il-3-[[4-(trifluorometil)fenil]metil]ureia | 1-isoquinolina-5-il-3-(4-trifluorometil-benzil)-ureia | N-(5-isoquinolinil)-N'-[4-(trifluorometil)benzil]ureia

Storage

Armazenar a -20°C

Shipped In

Arca de gelo + almofadas de gelo

Visão geral

A-425619, um antagonista potente e seletivo do recetor TRPV1, é eficaz no alívio da dor inflamatória aguda e crónica e da dor pós-operatória

Specifications

Sinónimos

1-(4-(trifluorometil)benzil)-3-(isoquinolina-5-il)ureia | 1-isoquinolina-5-il-3-[[4-(trifluorometil)fenil]metil]ureia | 1-isoquinolina-5-il-3-(4-trifluorometil-benzil)-ureia | N-(5-isoquinolinil)-N'-[4-(trifluorometil)benzil]ureia

Especificações e pureza

Moligand™, ≥95%

Mecanismos bioquímicos e fisiológicos

Potente antagonista do TRPV1 (IC50= 3-9 nM). Bloqueia as correntes provocadas pela capsaicina nos neurónios DRG do rato e inibe a ativação do TRPV1 pela anandamida e pela N-araquidonoil-dopamina. Reduz a dor em modelos de vivopainas inflamatórias, pós-ope

Condições de armazenamento de armazenamento

Armazenar a -20°C

Enviado em

Arca de gelo + almofadas de gelo

Grau

Moligand™

Tipo de ação

CHANNEL BLOCKER

Mecanismo de ação

Channel blocker of TRPV1

Pureza

≥95%

Nomes e identificadores

• Pubchem Sid: 528762968
• Sorrisos canónicos: C1=CC2=C(C=CN=C2)C(=C1)NC(=O)NCC3=CC=C(C=C3)C(F)(F)F
• IUPAC Name: 1-isoquinolin-5-yl-3-[[4-(trifluoromethyl)phenyl]methyl]urea
• InChIKey: SJGVXVZUSQLLJB-UHFFFAOYSA-N
• INCHI: 1S/C18H14F3N3O/c19-18(20,21)14-6-4-12(5-7-14)10-23-17(25)24-16-3-1-2-13-11-22-9-8-15(13)16/h1-9,11H,10H2,(H2,23,24,25)
• SMILES isoméricas: C1=CC2=C(C=CN=C2)C(=C1)NC(=O)NCC3=CC=C(C=C3)C(F)(F)F
• Peso molecular: 345.32
• Reaxy-Rn: 9719763
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=9719763&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Isoquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Isoquinolines and derivatives
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Isoquinolines and derivatives
• Alternative Parents: Trifluoromethylbenzenes Pyridines and derivatives Heteroaromatic compounds Ureas Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Isoquinoline - Trifluoromethylbenzene - Monocyclic benzene moiety - Pyridine - Benzenoid - Heteroaromatic compound - Urea - Azacycle - Alkyl halide - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Carbonyl group - Alkyl fluoride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as isoquinolines and derivatives. These are aromatic polycyclic compounds containing an isoquinoline moiety, which consists of a benzene ring fused to a pyridine ring and forming benzo[c]pyridine.
• 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

Alvos associados (humanos)

TRPV1 Tclin Transient receptor potential cation channel subfamily V member 1 (11 Activities)

Discover Target: TRPV1

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

TRPV1 Tclin Vanilloid receptor (8273 Activities)

Discover Target: TRPV1

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

Alvos associados (não humanos)

Plasmodium berghei (192651 Activities)

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

Canis familiaris (36305 Activities)

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

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

SARS-CoV-2 (38078 Activities)

Explore this target

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solvent:DMSO, Max Conc. mg/mL: 34.53, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 34.53, Max Conc. mM: 100
• Peso molecular: 345.300 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 345.109 Da
• Monoisotopic Mass: 345.109 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 25
• Formal Charge: 0
• Complexity: 449.000
• 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