GRADE & PURITY Moligand™, ≥98%

Synonyms

1307245-86-8 | LY 2940094 - Bio-X | UNII-4I67US2V8Q | DTXSID201336137 | 2-(3-Methyl-4-((2-chloro-4,4-difluorospiro(5H-thieno(2,3-C)pyran-7,4'-piperidine)-1'-yl)methyl)-1H-pyrazole-1-yl)pyridine-3-methanol | (2-(4-((2-Chloro-4,4-difluoro-spiro(5H-thieno(2,

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

Information

LY-2940094 is a potent, selective and orally available antagonist of nociceptin receptor (NOP receptor) with Ki of 0.105 nM and Kb of 0.166 nM. LY-2940094 reduces ethanol self-administration in animal models.

Specifications

Sinónimos

1307245-86-8 | LY 2940094 - Bio-X | UNII-4I67US2V8Q | DTXSID201336137 | 2-(3-Methyl-4-((2-chloro-4, 4-difluorospiro(5H-thieno(2, 3-C)pyran-7, 4'-piperidine)-1'-yl)methyl)-1H-pyrazole-1-yl)pyridine-3-methanol | (2-(4-((2-Chloro-4, 4-difluoro-spiro(5H-thieno(2,

Especificaciones y pureza

Moligand™, ≥98%

Mecanismos bioquímicos y fisiológicos

LY-2940094 is a potent, selective and orally available antagonist of nociceptin receptor (NOP receptor) with Ki of 0.105 nM and Kb of 0.166 nM. LY-2940094 reduces ethanol self-administration in animal models.

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

ANTAGONIST

Mecanismo de acción

Nociceptin receptor antagonist

Pureza

≥98%

Propiedades del producto

• ALogP: 3.1

Nombres e identificadores

• Sonrisas canónicas: CC1=NN(C=C1CN2CCC3(CC2)C4=C(C=C(S4)Cl)C(CO3)(F)F)C5=C(C=CC=N5)CO
• IUPAC Name: [2-[4-[(2-chloro-4,4-difluorospiro[5H-thieno[2,3-c]pyran-7,4'-piperidine]-1'-yl)methyl]-3-methylpyrazol-1-yl]pyridin-3-yl]methanol
• InChIKey: NKQHBJNRBKHUQR-UHFFFAOYSA-N
• INCHI: 1S/C22H23ClF2N4O2S/c1-14-16(11-29(27-14)20-15(12-30)3-2-6-26-20)10-28-7-4-21(5-8-28)19-17(9-18(23)32-19)22(24,25)13-31-21/h2-3,6,9,11,30H,4-5,7-8,10,12-13H2,1H3
• Isómeros SMILES: CC1=NN(C=C1CN2CCC3(CC2)C4=C(C=C(S4)Cl)C(CO3)(F)F)C5=C(C=CC=N5)CO
• CAS alternativo: 1307245-86-8
• Términos de entrada MeSH: 2-(4-((2-chloro-4,4-difluorospiro(5H-thieno(2,3-c)pyran-7,4'-piperidine)-1'-yl)methyl)-3-methylpyrazol-1-yl)-3-pyridyl)methanol;LY2940094
• Peso molecular: 480.96
• Reaxy-Rn: 21412543
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=21412543&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Pyrazolylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Pyrazolylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Pyrazolylpyridines
• Alternative Parents: Thienopyrans 2,3,5-trisubstituted thiophenes Aralkylamines Pyrans Piperidines Aryl chlorides Pyrazoles Heteroaromatic compounds Trialkylamines Oxacyclic compounds Azacyclic compounds Dialkyl ethers Hydrocarbon derivatives Organochlorides Aromatic alcohols Organofluorides Alkyl fluorides Primary alcohols
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-pyrazolylpyridine - Thienopyran - 2,3,5-trisubstituted thiophene - Aralkylamine - Aryl chloride - Aryl halide - Piperidine - Pyran - Azole - Heteroaromatic compound - Pyrazole - Thiophene - Tertiary aliphatic amine - Tertiary amine - Dialkyl ether - Azacycle - Ether - Oxacycle - Alcohol - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Primary alcohol - Aromatic alcohol - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as pyrazolylpyridines. These are compounds containing a pyrazolylpyridine skeleton, which consists of a pyrazole linked (not fused) to a pyridine by a bond.
• 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

Objetivos asociados (humanos)

OPRL1 Tchem Nociceptin receptor (1 Activities)

Discover Target: OPRL1

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

Propiedades químicas y físicas

• Peso molecular: 481.000 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 4
• Exact Mass: 480.12 Da
• Monoisotopic Mass: 480.12 Da
• Topological Polar Surface Area: 91.700 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 672.000
• 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