(3R)-6-[2-(4-fluorophenyl)-4,6-bis(propan-2-yl)phenoxy]-3,5-dihydroxyhexanoate - Moligand™ , Inhibitor of hydroxymethylglutaryl-CoA reductase, CAS No.F608656, Inhibitor of hydroxymethylglutaryl-CoA reductase

CAS: F608656 Cat. No.: F608656 PubChem CID: 56947039

GRADE & PURITY Moligand™

Synonyms

compound 11ff

Storage

Room temperature

Specifications

Synonyms

compound 11ff

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(C[C@H](CC(=O)[O-])O)COc1c(cc(cc1c1ccc(cc1)F)C(C)C)C(C)C
• IUPAC Name: (3R)-6-[2-(4-fluorophenyl)-4,6-bis(propan-2-yl)phenoxy]-3,5-dihydroxyhexanoate
• InChIKey: GWJDCGLHTDEKGT-FIWHBWSRSA-M
• INCHI: 1S/C24H31FO5/c1-14(2)17-9-21(15(3)4)24(22(10-17)16-5-7-18(25)8-6-16)30-13-20(27)11-19(26)12-23(28)29/h5-10,14-15,19-20,26-27H,11-13H2,1-4H3,(H,28,29)/p-1/t19-,20?/m1/s1
• Isomeric SMILES: CC(C)C1=CC(=C(C(=C1)C(C)C)OCC(C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F
• PubChem CID: 56947039

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: Phenylpropanes Medium-chain hydroxy acids and derivatives Cumenes Phenoxy compounds Phenol ethers Medium-chain fatty acids Alkyl aryl ethers Beta hydroxy acids and derivatives Hydroxy fatty acids Halogenated fatty acids Fluorobenzenes Aryl fluorides Secondary alcohols Carboxylic acid salts Monocarboxylic acids and derivatives Carboxylic acids Organofluorides Carbonyl compounds Organic oxides Hydrocarbon derivatives Organic anions
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Medium-chain hydroxy acid - Cumene - Phenylpropane - Phenoxy compound - Phenol ether - Medium-chain fatty acid - Hydroxy fatty acid - Alkyl aryl ether - Halogenated fatty acid - Halobenzene - Fluorobenzene - Beta-hydroxy acid - Aryl fluoride - Aryl halide - Fatty acyl - Fatty acid - Hydroxy acid - Secondary alcohol - Carboxylic acid salt - Ether - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organofluoride - Organooxygen compound - Organic oxygen compound - Carbonyl group - Alcohol - Hydrocarbon derivative - Organic oxide - Organohalogen compound - Organic anion - 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 (2 Activities)

Discover Target: HMGCR

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