GNE-6468 - Moligand™, ≥98% , CAS No.1677668-27-7

CAS: 1677668-27-7 Cat. No.: G651767 Fórmula: C₂₃H₁₆ClN₃O₄ Peso molecular: 433.84 PubChem CID: 117964975

GRADE & PURITY Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

GNE-6468 is a highly potent and selective RORγ (RORc) inverse agonist with an EC50 value of 13 nM for HEK-293 cell. GNE-6468 exhibits an EC50 of 30 nM for IL-17 PBMC.

Specifications

Especificações e pureza

Moligand™, ≥98%

Mecanismos bioquímicos e fisiológicos

GNE-6468 is a highly potent and selective RORγ (RORc) inverse agonist with an EC 50 value of 13 nM for HEK-293 cell. GNE-6468 exhibits an EC 50 of 30 nM for IL-17 PBMC.

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

Pureza

≥98%

Nomes e identificadores

Sorrisos canónicos

C1CC1C2=C(C(=CC=C2)Cl)C(=O)C3=NC(=C4N3C=CC=N4)C5=CC(=C(C=C5)C(=O)O)O

IUPAC Name

4-[6-(2-chloro-6-cyclopropylbenzoyl)imidazo[1,5-a]pyrimidin-8-yl]-2-hydroxybenzoic acid

InChIKey

GIYKJPISDNWSJD-UHFFFAOYSA-N

INCHI

1S/C23H16ClN3O4/c24-16-4-1-3-14(12-5-6-12)18(16)20(29)22-26-19(21-25-9-2-10-27(21)22)13-7-8-15(23(30)31)17(28)11-13/h1-4,7-12,28H,5-6H2,(H,30,31)

SMILES isoméricas

C1CC1C2=C(C(=CC=C2)Cl)C(=O)C3=NC(=C4N3C=CC=N4)C5=CC(=C(C=C5)C(=O)O)O

PubChem CID

117964975

Peso molecular

433.84

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Classe Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Aryl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Classe: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Aryl-phenylketones
• Alternative Parents: Phenylimidazoles Salicylic acids Benzoic acids Benzoyl derivatives 1-hydroxy-2-unsubstituted benzenoids 1-hydroxy-4-unsubstituted benzenoids Chlorobenzenes Pyrimidines and pyrimidine derivatives Aryl chlorides N-substituted imidazoles Vinylogous halides Vinylogous acids Heteroaromatic compounds Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organic oxides Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aryl-phenylketone - 5-phenylimidazole - 4-phenylimidazole - Hydroxybenzoic acid - Salicylic acid or derivatives - Salicylic acid - Benzoic acid or derivatives - Benzoic acid - Benzoyl - 1-hydroxy-4-unsubstituted benzenoid - 1-hydroxy-2-unsubstituted benzenoid - Halobenzene - Chlorobenzene - Phenol - Aryl chloride - N-substituted imidazole - Aryl halide - Monocyclic benzene moiety - Pyrimidine - Benzenoid - Heteroaromatic compound - Vinylogous acid - Vinylogous halide - Azole - Imidazole - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organonitrogen compound - Organic nitrogen compound - Organopnictogen compound - Organic oxide - Organochloride - Organohalogen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as aryl-phenylketones. These are aromatic compounds containing a ketone substituted by one aryl group, and a phenyl 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)

RORC Tchem Nuclear receptor ROR-gamma (2 Activities)

Discover Target: RORC

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

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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

NR1H4 Tclin Bile acid receptor FXR (6228 Activities)

Discover Target: NR1H4

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

NR1H3 Tchem LXR-alpha (2891 Activities)

Discover Target: NR1H3

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

NR1I2 Tchem Pregnane X receptor (6667 Activities)

Discover Target: NR1I2

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

NR1H2 Tchem LXR-beta (3841 Activities)

Discover Target: NR1H2

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

PBMC (10003 Activities)

Explore this target

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

RORA Tchem Nuclear receptor ROR-alpha (562 Activities)

Discover Target: RORA

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

Alvos associados (não humanos)

MDCK (10148 Activities)

Explore this target

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

Plasma (328 Activities)

Explore this target

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

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: DMSO : 5 mg/mL (11.52 mM; Need ultrasonic)
• Peso molecular: 433.800 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 433.083 Da
• Monoisotopic Mass: 433.083 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 704.000
• 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

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

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 1677668-27-7, the molecular formula is C23H16ClN3O4, and the molecular weight is 433.84 g/mol. InChIKey GIYKJPISDNWSJD-UHFFFAOYSA-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.