LY-2940094 - Moligand™, ≥98% , Nociceptin receptor antagonist, CAS No.1307245-86-8, Nociceptin receptor antagonist

CAS: 1307245-86-8 Cat. No.: L412379 Fórmula: C₂₂H₂₃ClF₂N₄O₂S Peso molecular: 480.96

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

Visão geral

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,

Especificações e pureza

Moligand™, ≥98%

Mecanismos bioquímicos e 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.

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Tipo de ação

ANTAGONIST

Mecanismo de ação

Nociceptin receptor antagonist

Pureza

≥98%

Propriedades do produto

ALogP

3.1

Nomes e identificadores

Pubchem Sid

528765325

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528765325

Sorrisos canónicos

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

SMILES isoméricas

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

Termos 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
    • Classe Pyridines and derivatives
      • Subclass Pyrazolylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Descrição: 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

Alvos associados (humanos)

OPRL1 Tchem Nociceptin receptor (1 Activities)

Discover Target: OPRL1

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

Propriedades químicas e 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