GSK 2194069 - Moligand™, ≥97% , Inhibitor of fatty acid synthase, CAS No.1332331-08-4, Inhibitor of fatty acid synthase

CAS: 1332331-08-4 Cat. No.: G288292 Peso molecular: 428.48 Número EC: 808-394-3

GRADE & PURITY Moligand™, ≥97%

Synonyms

SCHEMBL2356163 | CAS_80220 | GSK2194069, >=97% (HPLC) | Q27252830 | 4-[4-(1-benzofuran-5-yl)phenyl]-3-{[(3S)-1-cyclopropanecarbonylpyrrolidin-3-yl]methyl}-4,5-dihydro-1H-1,2,4-triazol-5-one | NCGC00387475-02 | 1332331-08-4 | 2W4 | 4-[4-(1-benzofuran-5-yl)

Storage

Store at 2-8°C

Shipped In

Wet ice

Specifications

Sinónimos

SCHEMBL2356163 | CAS_80220 | GSK2194069, >=97% (HPLC) | Q27252830 | 4-[4-(1-benzofuran-5-yl)phenyl]-3-{[(3S)-1-cyclopropanecarbonylpyrrolidin-3-yl]methyl}-4, 5-dihydro-1H-1, 2, 4-triazol-5-one | NCGC00387475-02 | 1332331-08-4 | 2W4 | 4-[4-(1-benzofuran-5-yl)

Especificaciones y pureza

Moligand™, ≥97%

Mecanismos bioquímicos y fisiológicos

Potent human fatty acid synthase (hFASN) inhibitor (IC50= 7.7 nM); inhibits hFASβ-ketoacyl reductase activity. Inhibits lipid synthesis and attenuates proliferation of A549 non-small-cell lung cancer cells (EC50= 15 nM)in vitro.

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of fatty acid synthase

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1CC1C(=O)N2CCC(C2)CC3=NNC(=O)N3C4=CC=C(C=C4)C5=CC6=C(C=C5)OC=C6
• IUPAC Name: 4-[4-(1-benzofuran-5-yl)phenyl]-3-[[(3S)-1-(cyclopropanecarbonyl)pyrrolidin-3-yl]methyl]-1H-1,2,4-triazol-5-one
• InChIKey: AQTPWCUIYUOEMG-INIZCTEOSA-N
• INCHI: 1S/C25H24N4O3/c30-24(18-1-2-18)28-11-9-16(15-28)13-23-26-27-25(31)29(23)21-6-3-17(4-7-21)19-5-8-22-20(14-19)10-12-32-22/h3-8,10,12,14,16,18H,1-2,9,11,13,15H2,(H,27,31)/t16-/m0/s1
• Isómeros SMILES: C1CN(C[C@@H]1CC2=NNC(=O)N2C3=CC=C(C=C3)C4=CC5=C(C=C4)OC=C5)C(=O)C6CC6
• Peso molecular: 428.48
• Reaxy-Rn: 57214819
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=57214819&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzofurans
      • Subclass Phenylbenzofurans

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzofurans
• Subclass: Phenylbenzofurans
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzofurans
• Alternative Parents: Phenyl-1,2,4-triazoles N-acylpyrrolidines Cyclopropanecarboxylic acids and derivatives Benzene and substituted derivatives Tertiary carboxylic acid amides Heteroaromatic compounds Furans Oxacyclic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylbenzofuran - Phenyltriazole - Phenyl-1,2,4-triazole - N-acylpyrrolidine - Monocyclic benzene moiety - Cyclopropanecarboxylic acid or derivatives - Benzenoid - Azole - Furan - Pyrrolidine - Tertiary carboxylic acid amide - Triazole - 1,2,4-triazole - Heteroaromatic compound - Carboxamide group - Carboxylic acid derivative - Oxacycle - Azacycle - Organic nitrogen compound - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as phenylbenzofurans. These are organic aromatic compounds that contain a phenyl group attached to a benzofuran moiety. Benzofuran is a bicyclic compound containing a benzene fused to a furan.
• 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)

FASN Tchem Fatty acid synthase (2 Activities)

Discover Target: FASN

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

FASN Tchem Fatty acid synthase (3390 Activities)

Discover Target: FASN

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

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

SARS-CoV-2 (38078 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

• Solubilidad: Solvent:DMSO, Max Conc. mg/mL: 42.85, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 8.57, Max Conc. mM: 20
• Peso molecular: 428.500 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 428.185 Da
• Monoisotopic Mass: 428.185 Da
• Topological Polar Surface Area: 78.200 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 773.000
• 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