LY2795050 , CAS No.1346133-08-1

CAS: 1346133-08-1 Cat. No.: L125659 Fórmula: C₂₃H₂₂ClN₃O₂ Peso molecular: 407.89

Synonyms

LY2795050 | LY-2795050 | 3-Chloro-4-[4-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy]benzamide | BDBM50358166 | Benzamide, 3-chloro-4-(4-(((2S)-2-(3-pyridinyl)-1-pyrrolidinyl)methyl)phenoxy)-benzamide, 3-chloro-4-(4-(((2S)-2-(3-pyridinyl)-1-pyrrolid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Sinónimos

LY2795050 | LY-2795050 | 3-Chloro-4-[4-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy]benzamide | BDBM50358166 | Benzamide, 3-chloro-4-(4-(((2S)-2-(3-pyridinyl)-1-pyrrolidinyl)methyl)phenoxy)-benzamide, 3-chloro-4-(4-(((2S)-2-(3-pyridinyl)-1-pyrrolid

Mecanismos bioquímicos e fisiológicos

Description:
IC50 Value: 0.72 nM (κ-opioid Receptor); 25.8 nM (κ-opioid) [1]
LY2795050 is a novel selective KOR antagonist and has the potential as a PET tracer to image KOR in vivo.
in vitro: LY2795050 displays

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.

Tipo de ação

ANTAGONIST

Nomes e identificadores

Sorrisos canónicos

C1CC(N(C1)CC2=CC=C(C=C2)OC3=C(C=C(C=C3)C(=O)N)Cl)C4=CN=CC=C4

IUPAC Name

3-chloro-4-[4-[[(2S)-2-pyridin-3-ylpyrrolidin-1-yl]methyl]phenoxy]benzamide

InChIKey

LOOCZNLSXJHWTG-NRFANRHFSA-N

INCHI

1S/C23H22ClN3O2/c24-20-13-17(23(25)28)7-10-22(20)29-19-8-5-16(6-9-19)15-27-12-2-4-21(27)18-3-1-11-26-14-18/h1,3,5-11,13-14,21H,2,4,12,15H2,(H2,25,28)/t21-/m0/s1

SMILES isoméricas

C1C[C@H](N(C1)CC2=CC=C(C=C2)OC3=C(C=C(C=C3)C(=O)N)Cl)C4=CN=CC=C4

Peso molecular

407.89

Reaxy-Rn

22111708

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=22111708&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Diphenylethers

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Diphenylethers
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylethers
• Alternative Parents: Pyrrolidinylpyridines Diarylethers 3-halobenzoic acids and derivatives Alkaloids and derivatives Benzamides Phenylmethylamines Phenoxy compounds Phenol ethers Benzoyl derivatives Benzylamines Aralkylamines Chlorobenzenes Aryl chlorides N-alkylpyrrolidines Heteroaromatic compounds Amino acids and derivatives Primary carboxylic acid amides Trialkylamines Azacyclic compounds Hydrocarbon derivatives Organic oxides Organochlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylether - Diaryl ether - Pyrrolidinylpyridine - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Alkaloid or derivatives - Benzoic acid or derivatives - Benzamide - Benzoyl - Benzylamine - Phenol ether - Phenylmethylamine - Phenoxy compound - Halobenzene - Aralkylamine - Chlorobenzene - N-alkylpyrrolidine - Aryl halide - Aryl chloride - Pyridine - Heteroaromatic compound - Pyrrolidine - Tertiary aliphatic amine - Amino acid or derivatives - Primary carboxylic acid amide - Carboxamide group - Tertiary amine - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Ether - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organic oxide - Organochloride - Organohalogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether 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

Alvos associados (humanos)

OPRK1 Tclin Kappa-type opioid receptor (1 Activities)

Discover Target: OPRK1

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

OPRM1 Tclin Mu-type opioid receptor (1 Activities)

Discover Target: OPRM1

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

OPRM1 Tclin Mu opioid receptor (19785 Activities)

Discover Target: OPRM1

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

OPRD1 Tclin Delta opioid receptor (15096 Activities)

Discover Target: OPRD1

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

OPRK1 Tclin Kappa opioid receptor (16155 Activities)

Discover Target: OPRK1

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

Alvos associados (não humanos)

Striatum (57 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: 25°C: DMSO
• Peso molecular: 407.900 g/mol
• XLogP3: 3.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 407.14 Da
• Monoisotopic Mass: 407.14 Da
• Topological Polar Surface Area: 68.500 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 540.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

Perguntas frequentes

How should this product be stored?

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

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 1346133-08-1, the molecular formula is C23H22ClN3O2, and the molecular weight is 407.89 g/mol. InChIKey LOOCZNLSXJHWTG-NRFANRHFSA-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.