(3S)-4-({[2-(4-fluoro-3-methylphenyl)-4-methyl-6-(propan-2-yl)phenyl]methoxy}(hydroxy)phosphoryl)-3-hydroxybutanoic acid - Moligand™ , Inhibitor of hydroxymethylglutaryl-CoA reductase, CAS No.S609176, Inhibitor of hydroxymethylglutaryl-CoA reductase

CAS: S609176 Cat. No.: S609176 PubChem CID: 44331788

GRADE & PURITY Moligand™

Synonyms

compound 3j

Storage

Room temperature

Specifications

Synonyms

compound 3j

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of hydroxymethylglutaryl-CoA reductase

Names and Identifiers

• Canonical Smiles: OC(=O)C[C@@H](CP(=O)(OCc1c(cc(cc1c1ccc(c(c1)C)F)C)C(C)C)O)O
• IUPAC Name: (3S)-4-({[2-(4-fluoro-3-methylphenyl)-4-methyl-6-(propan-2-yl)phenyl]methoxy}(hydroxy)phosphoryl)-3-hydroxybutanoic acid
• InChIKey: WHQUHTXULUACFD-KRWDZBQOSA-N
• INCHI: 1S/C22H28FO6P/c1-13(2)18-7-14(3)8-19(16-5-6-21(23)15(4)9-16)20(18)11-29-30(27,28)12-17(24)10-22(25)26/h5-9,13,17,24H,10-12H2,1-4H3,(H,25,26)(H,27,28)/t17-/m0/s1
• Isomeric SMILES: CC1=CC(=C(C(=C1)C(C)C)COP(=O)(C[C@H](CC(=O)O)O)O)C2=CC(=C(C=C2)F)C
• PubChem CID: 44331788

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Cumenes Phenylpropanes Beta hydroxy acids and derivatives Fluorobenzenes Toluenes Phosphonic acid esters Aryl fluorides Organic phosphonic acids Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Organophosphorus compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Phenylpropane - Cumene - Beta-hydroxy acid - Toluene - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Phosphonic acid ester - Hydroxy acid - Organophosphonic acid derivative - Organophosphonic acid - Secondary alcohol - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Alcohol - Organohalogen compound - Organofluoride - Organooxygen compound - Carbonyl group - Organophosphorus compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: 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

Associated Targets(Human)

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)

Mechanisms of Action