(3S)-4-{[(E)-2-[3'-(4-fluorophenyl)spiro[cyclopentane-1,1'-indene]-2'-yl]ethenyl](hydroxy)phosphoryl}-3-hydroxybutanoic acid - Moligand™ , Inhibitor of hydroxymethylglutaryl-CoA reductase, CAS No.S609211, Inhibitor of hydroxymethylglutaryl-CoA reductase

CAS: S609211 Cat. No.: S609211 PubChem CID: 44331800

GRADE & PURITY Moligand™

Synonyms

compound 3u

Storage

Room temperature

Specifications

Sinónimos

compound 3u

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)(/C=C/C1=C(c2ccc(cc2)F)c2c(C31CCCC3)cccc2)O)O
• IUPAC Name: (3S)-4-{[(E)-2-[3'-(4-fluorophenyl)spiro[cyclopentane-1,1'-indene]-2'-yl]ethenyl](hydroxy)phosphoryl}-3-hydroxybutanoic acid
• InChIKey: AOSODOHQJJPEAM-VUVZNRFTSA-N
• INCHI: 1S/C25H26FO5P/c26-18-9-7-17(8-10-18)24-20-5-1-2-6-21(20)25(12-3-4-13-25)22(24)11-14-32(30,31)16-19(27)15-23(28)29/h1-2,5-11,14,19,27H,3-4,12-13,15-16H2,(H,28,29)(H,30,31)/b14-11+/t19-/m0/s1
• Isómeros SMILES: C1CCC2(C1)C3=CC=CC=C3C(=C2/C=C/P(=O)(C[C@H](CC(=O)O)O)O)C4=CC=C(C=C4)F
• PubChem CID: 44331800

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Indenes and isoindenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Indenes and isoindenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Indenes and isoindenes
• Alternative Parents: 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 homopolycyclic compounds
• Substituents: Indene - Beta-hydroxy acid - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Hydroxy acid - Secondary alcohol - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Alcohol - Organohalogen compound - Organofluoride - Organooxygen compound - Organophosphorus compound - Aromatic homopolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as indenes and isoindenes. These are compounds containing an indene moiety(which consists of a cyclopentadiene fused to a benzene ring), or a isoindene moiety (which consists of a cyclopentadiene fused to cyclohexadiene ring).
• 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)