GSK8814 - ≥99% , CAS No.1997369-78-4

CAS: 1997369-78-4 Cat. No.: G647825 Fórmula: C₂₈H₃₅F₂N₅O₃ Peso molecular: 527.61 PubChem CID: 121499171

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

GSK8814 is a potent, selective, and ATAD2/2B bromodomain chemical probe and inhibitor, with a binding constant pK d =8.1 and a pK i =8.9 in BROMOscan. GSK8814 binds to ATAD2 and BRD4 BD1 with pIC 50 s of 7.3 and 4.6, respectively. GSK8814 shows 500-fold selectivity for ATAD2 over BRD4 BD1

Form:Solid

IC50& Target:ATAD2 8.9 (pKi) ATAD2 8 nM (Ki) BRD4 BD1 4.6 (pIC 50 )

Specifications

Especificaciones y pureza

≥99%

Mecanismos bioquímicos y fisiológicos

GSK8814 is a potent, selective, and ATAD2/2B bromodomain chemical probe and inhibitor, with a binding constant pK d =8.1 and a pK i =8.9 in BROMOscan. GSK8814 binds to ATAD2 and BRD4 BD1 with pIC 50 s of 7.3 and 4.6, respectively. GSK8814 shows 500-fold s

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.

Tipo de acción

INHIBITOR

Pureza

≥99%

Nombres e identificadores

Sonrisas canónicas

CC1=CC(=CN=C1)C2=CN=C(C3=C2C=C(C(=O)N3)C)NC4C(CNCC4OCC5CCC(CC5)(F)F)OC

IUPAC Name

8-[[(3R,4R,5S)-3-[(4,4-difluorocyclohexyl)methoxy]-5-methoxypiperidin-4-yl]amino]-3-methyl-5-(5-methylpyridin-3-yl)-1H-1,7-naphthyridin-2-one

InChIKey

YDPMMWAOCCOULO-JBRSBNLGSA-N

INCHI

1S/C28H35F2N5O3/c1-16-8-19(11-31-10-16)21-12-33-26(24-20(21)9-17(2)27(36)35-24)34-25-22(37-3)13-32-14-23(25)38-15-18-4-6-28(29,30)7-5-18/h8-12,18,22-23,25,32H,4-7,13-15H2,1-3H3,(H,33,34)(H,35,36)/t22-,23+,25+/m0/s1

Isómeros SMILES

CC1=CC(=CN=C1)C2=CN=C(C3=C2C=C(C(=O)N3)C)N[C@@H]4[C@H](CNC[C@H]4OCC5CCC(CC5)(F)F)OC

PubChem CID

121499171

Peso molecular

527.61

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Pyridines and derivatives
      • Subclass Bipyridines and oligopyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Pyridines and derivatives
• Subclass: Bipyridines and oligopyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Bipyridines and oligopyridines
• Alternative Parents: Naphthyridines Secondary alkylarylamines Pyridinones Methylpyridines Cyclohexyl halides Aminopyridines and derivatives Piperidines Imidolactams Heteroaromatic compounds Lactams Dialkylamines Dialkyl ethers Azacyclic compounds Organopnictogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Bipyridine - Diazanaphthalene - Naphthyridine - Cyclohexyl halide - Methylpyridine - Secondary aliphatic/aromatic amine - Pyridinone - Aminopyridine - Imidolactam - Piperidine - Heteroaromatic compound - Lactam - Azacycle - Secondary amine - Ether - Secondary aliphatic amine - Dialkyl ether - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as bipyridines and oligopyridines. These are organic compounds containing two pyridine rings linked to each other.
• 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)

ATAD2 Tchem ATPase family AAA domain-containing protein 2 (4 Activities)

Discover Target: ATAD2

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

ATAD2B Tchem ATPase family AAA domain-containing protein 2B (1 Activities)

Discover Target: ATAD2B

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

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

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

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

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

U2OS (164939 Activities)

Explore this target

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

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

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

ATAD2 Tchem ATPase family AAA domain-containing protein 2 (598 Activities)

Discover Target: ATAD2

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

ATAD2B Tchem ATPase family AAA domain-containing protein 2B (90 Activities)

Discover Target: ATAD2B

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

TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

Discover Target: TRIM24

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

BRPF1 Tchem Peregrin (2217 Activities)

Discover Target: BRPF1

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

Objetivos asociados (no humanos)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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

Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: DMSO : 100 mg/mL (189.53 mM; Need ultrasonic)
• Peso molecular: 527.600 g/mol
• XLogP3: 3.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 7
• Exact Mass: 527.271 Da
• Monoisotopic Mass: 527.271 Da
• Topological Polar Surface Area: 97.400 Ų
• Heavy Atom Count: 38
• Formal Charge: 0
• Complexity: 850.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 3
• 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

Preguntas frecuentes

What is the purity of this product?

This product is supplied at ≥99% 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 1997369-78-4, the molecular formula is C28H35F2N5O3, and the molecular weight is 527.61 g/mol. InChIKey YDPMMWAOCCOULO-JBRSBNLGSA-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.