(3S)-4-({2-[2-(4-fluoro-3-methylphenyl)-4-methyl-6-(propan-2-yl)phenyl]ethyl}(hydroxy)phosphoryl)-3-hydroxybutanoic acid - Moligand™ , Inhibitor of hydroxymethylglutaryl-CoA reductase, CAS No.S609178, Inhibitor of hydroxymethylglutaryl-CoA reductase

CAS: S609178 Cat. No.: S609178 PubChem CID: 44331589

GRADE & PURITY Moligand™

Synonyms

compound 3k

Storage

Room temperature

Specifications

Sinónimos

compound 3k

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: OC(=O)C[C@@H](CP(=O)(CCc1c(cc(cc1c1ccc(c(c1)C)F)C)C(C)C)O)O
• IUPAC Name: (3S)-4-({2-[2-(4-fluoro-3-methylphenyl)-4-methyl-6-(propan-2-yl)phenyl]ethyl}(hydroxy)phosphoryl)-3-hydroxybutanoic acid
• InChIKey: IZGDXVLRMHXOJV-SFHVURJKSA-N
• INCHI: 1S/C23H30FO5P/c1-14(2)20-9-15(3)10-21(17-5-6-22(24)16(4)11-17)19(20)7-8-30(28,29)13-18(25)12-23(26)27/h5-6,9-11,14,18,25H,7-8,12-13H2,1-4H3,(H,26,27)(H,28,29)/t18-/m0/s1
• Isómeros SMILES: CC1=CC(=C(C(=C1)C(C)C)CCP(=O)(C[C@H](CC(=O)O)O)O)C2=CC(=C(C=C2)F)C
• PubChem CID: 44331589

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Phenylpropanes Cumenes Toluenes Fluorobenzenes Beta hydroxy acids and derivatives Aryl fluorides Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organophosphorus compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Cumene - Phenylpropane - Beta-hydroxy acid - Toluene - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Hydroxy acid - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Alcohol - Organophosphorus compound - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organic oxygen compound - Organohalogen compound - Organofluoride - Organooxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C 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

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)