GSK-25 - Moligand™, ≥99% , CAS No.874119-56-9

CAS: 874119-56-9 Cat. No.: G649634 Fórmula: C₂₄H₁₆Cl₂F₂N₆O Peso molecular: 513.33 PubChem CID: 11548023

GRADE & PURITY Moligand™, ≥99%

Synonyms

4-(4-Chloro-2-fluorophenyl)-2-(2-chloropyridin-4-yl)-N-(6-fluoro-1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

GSK-25 is a potent, selective and orally bioavailable ROCK1 inhibitor ( IC 50 =7 nM). GSK-25 maintains good selectivity against a panel of 31 kinases (>100 fold), as well as RSK1 and p70S6K (RSK1: IC 50 =398 nM, p70S6K: IC 50 =1 μM). GSK-25 inhibits P450 profile (IC 50 s of 2.5, 5.2, 2.5 µM for CYP2C9, CYP2D6, CYP3A4, respectively)

Specifications

Sinónimos

4-(4-Chloro-2-fluorophenyl)-2-(2-chloropyridin-4-yl)-N-(6-fluoro-1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide

Especificações e pureza

Moligand™, ≥99%

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

INHIBITOR

Pureza

≥99%

Nomes e identificadores

Sorrisos canónicos

CC1=C(C(N=C(N1)C2=CC(=NC=C2)Cl)C3=C(C=C(C=C3)Cl)F)C(=O)NC4=C(C=C5C(=C4)C=NN5)F

IUPAC Name

4-(4-chloro-2-fluorophenyl)-2-(2-chloropyridin-4-yl)-N-(6-fluoro-1H-indazol-5-yl)-6-methyl-1,4-dihydropyrimidine-5-carboxamide

InChIKey

KZYAHEIPPAPADQ-UHFFFAOYSA-N

INCHI

1S/C24H16Cl2F2N6O/c1-11-21(24(35)32-19-6-13-10-30-34-18(13)9-17(19)28)22(15-3-2-14(25)8-16(15)27)33-23(31-11)12-4-5-29-20(26)7-12/h2-10,22H,1H3,(H,30,34)(H,31,33)(H,32,35)

SMILES isoméricas

CC1=C(C(N=C(N1)C2=CC(=NC=C2)Cl)C3=C(C=C(C=C3)Cl)F)C(=O)NC4=C(C=C5C(=C4)C=NN5)F

PubChem CID

11548023

Peso molecular

513.33

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Benzopyrazoles
      • Subclass Indazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Benzopyrazoles
• Subclass: Indazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Indazoles
• Alternative Parents: N-arylamides Chlorobenzenes Fluorobenzenes 2-halopyridines Aryl chlorides Aryl fluorides Imidolactams Hydropyrimidines Vinylogous amides Heteroaromatic compounds Pyrazoles Secondary carboxylic acid amides Carboxamidines Azacyclic compounds Carboximidamides Enamines Propargyl-type 1,3-dipolar organic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indazole - Benzopyrazole - N-arylamide - 2-halopyridine - Halobenzene - Fluorobenzene - Chlorobenzene - Aryl chloride - Aryl fluoride - Aryl halide - Hydropyrimidine - Monocyclic benzene moiety - Imidolactam - Benzenoid - Pyridine - Azole - Heteroaromatic compound - Pyrazole - Vinylogous amide - Carboxamide group - Secondary carboxylic acid amide - Amidine - Azacycle - Organic 1,3-dipolar compound - Carboxylic acid amidine - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Carboximidamide - Enamine - Organic oxygen compound - Organic nitrogen compound - Carbonyl group - Organic oxide - Hydrocarbon derivative - Amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as indazoles. These are compounds containing an indazole, which is structurally characterized by a pyrazole fused to a benzene.
• 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)

ROCK1 Tclin Rho-associated protein kinase 1 (1 Activities)

Discover Target: ROCK1

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

ROCK1 Tclin Rho-associated protein kinase 1 (4723 Activities)

Discover Target: ROCK1

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

RPS6KA1 Tchem Ribosomal protein S6 kinase alpha 1 (2796 Activities)

Discover Target: RPS6KA1

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

CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

Discover Target: CYP2D6

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

CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

Discover Target: CYP2C9

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

RPS6KB1 Tchem Ribosomal protein S6 kinase 1 (4456 Activities)

Discover Target: RPS6KB1

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

Alvos associados (não humanos)

Rattus norvegicus (775804 Activities)

Explore this target

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

Rhesus monkey (3147 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: DMSO : 50 mg/mL (97.40 mM; Need ultrasonic)
• Peso molecular: 513.299 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 512.073 Da
• Monoisotopic Mass: 512.073 Da
• Topological Polar Surface Area: 95.100 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 875.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1