AL 8697 - ≥98%(HPLC) , CAS No.1057394-06-5

CAS: 1057394-06-5 Cat. No.: A286533 Fórmula: C₂₁H₂₁F₃N₄O Peso molecular: 402.41

GRADE & PURITY ≥98%(HPLC)

Synonyms

N-Cyclopropyl-3-[3-(1,1-dimethylethyl)-6,8-difluoro-1,2,4-triazolo[4,3-a]pyridin-7-yl]-5-fluoro-4-methylbenzamide | 3-(3-(tert-butyl)-6,8-difluoro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-5-fluoro-4-methylbenzamide

Storage

Armazenar a -20°C

Shipped In

Arca de gelo + almofadas de gelo

Visão geral

Descrição do produto

O AL 8697 é um inibidor específico e ativo da MAPK p38α com um IC50 de 6 nM. AL 8697 exibe uma inibição 14 vezes maior de p38α em comparação com p38β (IC50 = 82 nM) e seletividade de 300 vezes para p38α em um painel de 91 quinases. Atividade anti-inflamatória.

Specifications

Sinónimos

N-Cyclopropyl-3-[3-(1,1-dimethylethyl)-6,8-difluoro-1,2,4-triazolo[4,3-a]pyridin-7-yl]-5-fluoro-4-methylbenzamide | 3-(3-(tert-butyl)-6,8-difluoro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-5-fluoro-4-methylbenzamide

Especificações e pureza

≥98%(HPLC)

Mecanismos bioquímicos e fisiológicos

Inibidor potente e seletivo da p38α (IC50= 6 nM). Apresenta uma inibição 14 vezes maior da p38α em comparação com a p38β; apresenta também uma seletividade 300 vezes maior para a p38α em comparação com um painel de 91 cinases. Apresenta propriedades anti-

Condições de armazenamento de armazenamento

Armazenar a -20°C

Enviado em

Arca de gelo + almofadas de gelo

Tipo de ação

INHIBITOR

Pureza

≥98%(HPLC)

Nomes e identificadores

• Pubchem Sid: 528763069
• Sorrisos canónicos: CC1=C(C=C(C=C1F)C(=O)NC2CC2)C3=C(C4=NN=C(N4C=C3F)C(C)(C)C)F
• IUPAC Name: 3-(3-tert-butyl-6,8-difluoro-[1,2,4]triazolo[4,3-a]pyridin-7-yl)-N-cyclopropyl-5-fluoro-4-methylbenzamide
• InChIKey: ZVBTZTQYHOXIBC-UHFFFAOYSA-N
• INCHI: 1S/C21H21F3N4O/c1-10-13(7-11(8-14(10)22)19(29)25-12-5-6-12)16-15(23)9-28-18(17(16)24)26-27-20(28)21(2,3)4/h7-9,12H,5-6H2,1-4H3,(H,25,29)
• SMILES isoméricas: CC1=C(C=C(C=C1F)C(=O)NC2CC2)C3=C(C4=NN=C(N4C=C3F)C(C)(C)C)F
• Peso molecular: 402.41
• Reaxy-Rn: 18479018
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=18479018&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: 3-halobenzoic acids and derivatives p-Toluamides Triazolopyridines Benzamides Benzoyl derivatives Polyhalopyridines Fluorobenzenes Aryl fluorides Heteroaromatic compounds Triazoles Secondary carboxylic acid amides Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Organooxygen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-phenylpyridine - 3-halobenzoic acid or derivatives - Halobenzoic acid or derivatives - Benzoic acid or derivatives - Triazolopyridine - Benzamide - Toluamide - P-toluamide - Polyhalopyridine - Benzoyl - Fluorobenzene - Toluene - Halobenzene - Benzenoid - Aryl halide - Monocyclic benzene moiety - Aryl fluoride - Azole - 1,2,4-triazole - Triazole - Heteroaromatic compound - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid derivative - Azacycle - Organonitrogen compound - Organic nitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine 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

Alvos associados (humanos)

MAPK13 Tchem Mitogen-activated protein kinase 13 (1 Activities)

Discover Target: MAPK13

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

MAPK13 Tchem MAP kinase p38 delta (2605 Activities)

Discover Target: MAPK13

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

CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

Discover Target: CYP1A2

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

CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

Discover Target: CYP2C19

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

Caco-2 (12174 Activities)

Explore this target

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

RET Tclin Tyrosine-protein kinase receptor RET (6732 Activities)

Discover Target: RET

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

Alvos associados (não 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

Canis familiaris (36305 Activities)

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

Rattus norvegicus (775804 Activities)

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

CHO (4503 Activities)

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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

Blood (6 Activities)

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

Plasma (328 Activities)

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solvent:DMSO, Max Conc. mg/mL: 40.24, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 20.12, Max Conc. mM: 50
• Peso molecular: 402.400 g/mol
• XLogP3: 5.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 402.167 Da
• Monoisotopic Mass: 402.167 Da
• Topological Polar Surface Area: 59.300 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 626.000
• 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