ralimetinib - Moligand™ , MAP kinase p38 alpha inhibitor, CAS No.862505-00-8, MAP kinase p38 alpha inhibitor

CAS: 862505-00-8 Cat. No.: R613089 Fórmula: C₂₄H₂₉FN₆ Peso molecular: 420.5 PubChem CID: 11539025

GRADE & PURITY Moligand™

Synonyms

(3-methylamino carbonylphenyl)boronic acid | BCP02033 | UNII-73I34XW4HD | Q27088512 | DTXSID00235456 | LY2228820 free base | LY-2228820 free base | Methyl 2-bromo-1,3-thiazol-5-carboxylate | 5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dime

Storage

Room temperature

Specifications

Sinónimos

(3-methylamino carbonylphenyl)boronic acid | BCP02033 | UNII-73I34XW4HD | Q27088512 | DTXSID00235456 | LY2228820 free base | LY-2228820 free base | Methyl 2-bromo-1,3-thiazol-5-carboxylate | 5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dime

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

MAP kinase p38 alpha inhibitor

Propiedades del producto

ALogP

5.3

Nombres e identificadores

Sonrisas canónicas

CC(C)(C)CN1C2=C(C=CC(=N2)C3=C(N=C(N3)C(C)(C)C)C4=CC=C(C=C4)F)N=C1N

IUPAC Name

5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-amine

InChIKey

XPPBBJCBDOEXDN-UHFFFAOYSA-N

INCHI

1S/C24H29FN6/c1-23(2,3)13-31-20-17(28-22(31)26)12-11-16(27-20)19-18(14-7-9-15(25)10-8-14)29-21(30-19)24(4,5)6/h7-12H,13H2,1-6H3,(H2,26,28)(H,29,30)

Isómeros SMILES

CC(C)(C)CN1C2=C(C=CC(=N2)C3=C(N=C(N3)C(C)(C)C)C4=CC=C(C=C4)F)N=C1N

CAS alternativo

862505-00-8

PubChem CID

11539025

Términos de entrada MeSH

3-(2,2-Dimethylpropyl)-5-(4-(4-fluorophenyl)-2-(2-methyl-2-propanyl)-1H-imidazol-5-yl)-3H-imidazo(4,5-b)pyridin-2-amine;3H-Imidazo(4,5-b)pyridin-2-amine, 5-(2-(1,1-dimethylethyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl)-3-(2,2-dimethylpropyl)-;LY2228820;LY222

Peso molecular

420.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Phenylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: Imidazopyridines 2,4,5-trisubstituted imidazoles Fluorobenzenes Pyridines and derivatives N-substituted imidazoles Aryl fluorides Aminoimidazoles Heteroaromatic compounds Azacyclic compounds Primary amines Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 5-phenylimidazole - 4-phenylimidazole - Imidazopyridine - 2,4,5-trisubstituted-imidazole - Trisubstituted imidazole - Fluorobenzene - Halobenzene - Aminoimidazole - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Pyridine - Heteroaromatic compound - Azacycle - Hydrocarbon derivative - Amine - Organohalogen compound - Organofluoride - Organonitrogen compound - Organic nitrogen compound - Primary amine - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
• 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)

MAPK14 Tchem Mitogen-activated protein kinase 14 (1 Activities)

Discover Target: MAPK14

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

Objetivos asociados (no humanos)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Middle East respiratory syndrome-related coronavirus (220 Activities)

Explore this target

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

Mecanismos de acción

Propiedades químicas y físicas

• Peso molecular: 420.500 g/mol
• XLogP3: 5.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 420.244 Da
• Monoisotopic Mass: 420.244 Da
• Topological Polar Surface Area: 85.400 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 608.000
• 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

Preguntas frecuentes

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 862505-00-8, the molecular formula is C24H29FN6, and the molecular weight is 420.5 g/mol. InChIKey XPPBBJCBDOEXDN-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.