(3R)-4-{[6-(4-fluorophenyl)-4-(propan-2-yl)-3-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,5,11,13-hexaen-5-yl]methyl phosphonato}-3-hydroxybutanoate - Moligand™ , Inhibitor of hydroxymethylglutaryl-CoA reductase, CAS No.F609395, Inhibitor of hydroxymethylglutaryl-CoA reductase

CAS: F609395 Cat. No.: F609395 PubChem CID: 56947021

GRADE & PURITY Moligand™

Synonyms

compound 6v

Storage

Room temperature

Specifications

Sinónimos

compound 6v

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of hydroxymethylglutaryl-CoA reductase

Nombres e identificadores

• Sonrisas canónicas: O[C@@H](CP(=O)(OCc1c(nc2c(c1c1ccc(cc1)F)CCCc1c2cccc1)C(C)C)[O-])CC(=O)[O-]
• IUPAC Name: (3R)-4-{[6-(4-fluorophenyl)-4-(propan-2-yl)-3-azatricyclo[9.4.0.0^{2,7}]pentadeca-1(15),2(7),3,5,11,13-hexaen-5-yl]methyl phosphonato}-3-hydroxybutanoate
• InChIKey: MZCZXPHMOGJQBJ-OAQYLSRUSA-L
• INCHI: 1S/C28H31FNO6P/c1-17(2)27-24(15-36-37(34,35)16-21(31)14-25(32)33)26(19-10-12-20(29)13-11-19)23-9-5-7-18-6-3-4-8-22(18)28(23)30-27/h3-4,6,8,10-13,17,21,31H,5,7,9,14-16H2,1-2H3,(H,32,33)(H,34,35)/p-2/t21-/m1/s1
• Isómeros SMILES: CC(C)C1=C(C(=C2CCCC3=CC=CC=C3C2=N1)C4=CC=C(C=C4)F)COP(=O)(C[C@@H](CC(=O)[O-])O)[O-]
• PubChem CID: 56947021

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Clase Benzocycloheptapyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Benzocycloheptapyridines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzocycloheptapyridines
• Alternative Parents: Phenylpyridines Beta hydroxy acids and derivatives Fluorobenzenes Phosphonic acid esters Aryl fluorides Organic phosphonic acids Heteroaromatic compounds Secondary alcohols Carboxylic acid salts Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organic oxides Organophosphorus compounds Organofluorides Carbonyl compounds Hydrocarbon derivatives Organonitrogen compounds Organic anions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzocycloheptapyridine - 4-phenylpyridine - Beta-hydroxy acid - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridine - Phosphonic acid ester - Hydroxy acid - Heteroaromatic compound - Organophosphonic acid - Organophosphonic acid derivative - Carboxylic acid salt - Secondary alcohol - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carboxylic acid - Organofluoride - Organonitrogen compound - Organophosphorus compound - Alcohol - Organohalogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organic anion - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzocycloheptapyridines. These are aromatic compounds containing a benzene ring and a pyridine ring fused to a seven membered carbocycle.
• 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)

HMGCR Tclin 3-hydroxy-3-methylglutaryl-coenzyme A reductase (1 Activities)

Discover Target: HMGCR

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