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

CAS: 1057394-06-5 Cat. No.: A286533 Molecular Weight: 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

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Product description

AL 8697 is a specific and active p38α MAPK inhibitor with an IC50 of 6 nM. AL 8697 displays 14-fold greater inhibition of p38α compared to p38β (IC50=82 nM), and 300-fold selectivity for p38α over a panel of 91 kinases. Anti-inflammatory activity.

Specifications

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

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent and selective p38αinhibitor (IC50= 6 nM). Exhibits 14-fold greater inhibition of p38αcompared to p38β; also displays 300-fold selectivity for p38αcompared to a panel of 91 kinases. Exhibits anti-inflammatory properties.

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

INHIBITOR

Purity

≥98%(HPLC)

Names and Identifiers

• Canonical Smiles: 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)
• Isomeric SMILES: CC1=C(C=C(C=C1F)C(=O)NC2CC2)C3=C(C4=NN=C(N4C=C3F)C(C)(C)C)F
• Molecular Weight: 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
    • Class Pyridines and derivatives
      • Subclass Phenylpyridines

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

Associated Targets(Human)

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)

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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

Associated Targets(non-human)

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 40.24, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 20.12, Max Conc. mM: 50
• Molecular Weight: 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