AM679 - ≥99% , CAS No.1206880-66-1

CAS: 1206880-66-1 Cat. No.: A127302 分子式: C₄₀H₄₄N₄O₅S 分子量: 692.87 PubChem CID: 44627267

グレード＆純度 ≥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

仕様

同義語

(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

仕様と純度

≥99%

生化学的・生理学的メカニズム

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

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

純度

≥99%

名前と識別子

カノニカル・スマイル

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

異性体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

分子量

692.87

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: 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
• 説明: 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

関連ターゲット（人間）

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

関連ターゲット（非人間）

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Rattus norvegicus (775804 Activities)

Explore this target

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)

Explore this target

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

作用メカニズム

化学的性質と物理的性質

• 溶解度: DMSO
• 分子量: 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