AM679 - ≥99% , CAS No.1206880-66-1

CAS: 1206880-66-1 Cat. No.: A127302 Formule: C₄₀H₄₄N₄O₅S Poids moléculaire: 692.87 PubChem CID: 44627267

QUALITÉ & PURETÉ ≥99%

Synonyms

(S)-3-(5-((1-acetylindolin-2-yl)methoxy)-3-(tert-butylthio)-1-(4-(5-methoxypyrimidin-2-yl)benzyl)-1H-indol-2-yl)-2,2-dimethylpropanoic acid | AKOS025149104 | 1H-Indole-2-propanoic acid, 5-(((2S)-1-acetyl-2,3-dihydro-1H-indol-2-yl)methoxy)-3-((1,1-dimethyl

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Spécifications

Synonymes

(S)-3-(5-((1-acetylindolin-2-yl)methoxy)-3-(tert-butylthio)-1-(4-(5-methoxypyrimidin-2-yl)benzyl)-1H-indol-2-yl)-2,2-dimethylpropanoic acid | AKOS025149104 | 1H-Indole-2-propanoic acid, 5-(((2S)-1-acetyl-2,3-dihydro-1H-indol-2-yl)methoxy)-3-((1,1-dimethyl

Spécifications et pureté

≥99%

Mécanismes biochimiques et physiologiques

AM679 is a drug which acts as a selective inhibitor of 5-Lipoxygenase-activating protein (FLAP). This protein is involved in the production of cysteinyl leukotrienes which are involved in inflammation, and AM679 has anti-inflammatory effe

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Type d'action

INHIBITOR

Pureté

≥99%

Noms et identifiants

Sourires canoniques

CC(=O)N1C(CC2=CC=CC=C21)COC3=CC4=C(C=C3)N(C(=C4SC(C)(C)C)CC(C)(C)C(=O)O)CC5=CC=C(C=C5)C6=NC=C(C=N6)OC

IUPAC Name

3-[5-[[(2S)-1-acetyl-2,3-dihydroindol-2-yl]methoxy]-3-tert-butylsulfanyl-1-[[4-(5-methoxypyrimidin-2-yl)phenyl]methyl]indol-2-yl]-2,2-dimethylpropanoic acid

InChIKey

VYXWHVDEWWHDLH-LJAQVGFWSA-N

INCHI

1S/C40H44N4O5S/c1-25(45)44-29(18-28-10-8-9-11-33(28)44)24-49-30-16-17-34-32(19-30)36(50-39(2,3)4)35(20-40(5,6)38(46)47)43(34)23-26-12-14-27(15-13-26)37-41-21-31(48-7)22-42-37/h8-17,19,21-22,29H,18,20,23-24H2,1-7H3,(H,46,47)/t29-/m0/s1

Isomères SMILES

CC(=O)N1[C@@H](CC2=CC=CC=C21)COC3=CC4=C(C=C3)N(C(=C4SC(C)(C)C)CC(C)(C)C(=O)O)CC5=CC=C(C=C5)C6=NC=C(C=N6)OC

PubChem CID

44627267

Poids moléculaire

692.87

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives
      • Subclass N-alkylindoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: N-alkylindoles
• Intermediate Tree Nodes: Not available
• Direct Parent: N-alkylindoles
• Alternative Parents: Indoles Phenol ethers Alkylarylthioethers Alkyl aryl ethers Substituted pyrroles Pyrimidines and pyrimidine derivatives Benzene and substituted derivatives Acetamides Tertiary carboxylic acid amides Heteroaromatic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Sulfenyl compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-alkylindole - Indole - Aryl thioether - Phenol ether - Alkyl aryl ether - Alkylarylthioether - Monocyclic benzene moiety - Pyrimidine - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Tertiary carboxylic acid amide - Acetamide - Carboxamide group - Azacycle - Sulfenyl compound - Thioether - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Carbonyl group - Organic oxide - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Hydrocarbon derivative - Organic oxygen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-alkylindoles. These are compounds containing an indole moiety that carries an alkyl chain at the 1-position.
• 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

Cibles associées (humaines)

ALOX5AP Tchem Arachidonate 5-lipoxygenase-activating protein (1 Activities)

Discover Target: ALOX5AP

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

ALOX5AP Tchem 5-lipoxygenase activating protein (3184 Activities)

Discover Target: ALOX5AP

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

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

Cibles associées (non humaines)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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Rattus norvegicus (775804 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Blood (6 Activities)

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: DMSO
• Poids moléculaire: 692.900 g/mol
• XLogP3: 6.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 12
• Exact Mass: 692.303 Da
• Monoisotopic Mass: 692.303 Da
• Topological Polar Surface Area: 132.000 Ų
• Heavy Atom Count: 50
• Formal Charge: 0
• Complexity: 1150.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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