GNE-6468 - ≥98% , CAS No.1677668-27-7

CAS: 1677668-27-7 Cat. No.: G651767 Molecular Weight: 433.84 PubChem CID: 117964975

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

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

In Vivo

GNE-6468 (compound 28) displays high predicted clearance values in human and rodent hepatocytes (CL hep = 17 and 42 mL/min/kg, respectively) . MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:ROR-γ 2 nM (EC 50 )

Specifications

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

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.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

ANTAGONIST

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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)
• Isomeric SMILES: 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
• Molecular Weight: 433.84

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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
• Description: 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

Associated Targets(Human)

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

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 5 mg/mL (11.52 mM; Need ultrasonic)
• Molecular Weight: 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