(3R)-6-({3-[bis(4-fluorophenyl)methyl]-1-(propan-2-yl)naphthalen-2-yl}oxy)-3,5-dihydroxyhexanoate - Moligand™ , Inhibitor of hydroxymethylglutaryl-CoA reductase, CAS No.B608653, Inhibitor of hydroxymethylglutaryl-CoA reductase

CAS: B608653 Cat. No.: B608653 PubChem CID: 56947041

GRADE & PURITY Moligand™

Synonyms

compound 11dd

Storage

Room temperature

Specifications

Synonyms

compound 11dd

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(cc2c(c1C(C)C)cccc2)C(c1ccc(cc1)F)c1ccc(cc1)F
• IUPAC Name: (3R)-6-({3-[bis(4-fluorophenyl)methyl]-1-(propan-2-yl)naphthalen-2-yl}oxy)-3,5-dihydroxyhexanoate
• InChIKey: KMUHRPGZKRKKCZ-DCWQJPKNSA-M
• INCHI: 1S/C32H32F2O5/c1-19(2)30-27-6-4-3-5-22(27)15-28(32(30)39-18-26(36)16-25(35)17-29(37)38)31(20-7-11-23(33)12-8-20)21-9-13-24(34)14-10-21/h3-15,19,25-26,31,35-36H,16-18H2,1-2H3,(H,37,38)/p-1/t25-,26?/m1/s1
• Isomeric SMILES: CC(C)C1=C(C(=CC2=CC=CC=C21)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)OCC(C[C@H](CC(=O)[O-])O)O
• PubChem CID: 56947041

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenes
• Alternative Parents: Medium-chain hydroxy acids and derivatives Cumenes 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 homopolycyclic compounds
• Substituents: Naphthalene - Cumene - Medium-chain hydroxy acid - Medium-chain fatty acid - Phenol ether - Alkyl aryl ether - Beta-hydroxy acid - Fluorobenzene - Halobenzene - Halogenated fatty acid - Hydroxy fatty acid - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Fatty acyl - Fatty acid - Hydroxy acid - Carboxylic acid salt - Secondary alcohol - Ether - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic oxygen compound - Alcohol - Hydrocarbon derivative - Carbonyl group - Organic oxide - Organooxygen compound - Organofluoride - Organohalogen compound - Organic anion - Aromatic homopolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
• 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)