(3R)-6-[2-(4-fluorophenyl)-4-[(4-fluorophenyl)sulfanyl]-6-(propan-2-yl)phenoxy]-3,5-dihydroxyhexanoate - Moligand™ , Inhibitor of hydroxymethylglutaryl-CoA reductase, CAS No.F608658, Inhibitor of hydroxymethylglutaryl-CoA reductase

CAS: F608658 Cat. No.: F608658 PubChem CID: 56947038

GRADE & PURITY Moligand™

Synonyms

compound 10jj | compound 4jj | compound 11jj

Storage

Room temperature

Specifications

Synonyms

compound 10jj | compound 4jj | compound 11jj

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)Sc1ccc(cc1)F)C(C)C
• IUPAC Name: (3R)-6-[2-(4-fluorophenyl)-4-[(4-fluorophenyl)sulfanyl]-6-(propan-2-yl)phenoxy]-3,5-dihydroxyhexanoate
• InChIKey: UFSXOKMGOHBXIH-VQCQRNETSA-M
• INCHI: 1S/C27H28F2O5S/c1-16(2)24-13-23(35-22-9-7-19(29)8-10-22)14-25(17-3-5-18(28)6-4-17)27(24)34-15-21(31)11-20(30)12-26(32)33/h3-10,13-14,16,20-21,30-31H,11-12,15H2,1-2H3,(H,32,33)/p-1/t20-,21?/m1/s1
• Isomeric SMILES: CC(C)C1=CC(=CC(=C1OCC(C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)SC3=CC=C(C=C3)F
• PubChem CID: 56947038

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: Diarylthioethers Cumenes Medium-chain hydroxy acids and derivatives Phenylpropanes Thiophenol ethers Medium-chain fatty acids Phenol ethers Phenoxy compounds Hydroxy fatty acids Halogenated fatty acids Fluorobenzenes Alkyl aryl ethers Beta hydroxy acids and derivatives Aryl fluorides Secondary alcohols Carboxylic acid salts Monocarboxylic acids and derivatives Sulfenyl compounds Carboxylic acids Hydrocarbon derivatives Organic oxides Organofluorides Carbonyl compounds Organic anions
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Biphenyl - Diarylthioether - Medium-chain hydroxy acid - Cumene - Phenylpropane - Phenoxy compound - Aryl thioether - Phenol ether - Thiophenol 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 - Sulfenyl compound - Carboxylic acid derivative - Thioether - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organic oxide - Organic oxygen compound - Carbonyl group - Alcohol - Organosulfur compound - Hydrocarbon derivative - Organooxygen compound - Organofluoride - 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)