(4R,6S)-6-[(E)-2-[6-chloro-4-(4-fluorophenyl)-2-(propan-2-yl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one - Moligand™ , Inhibitor of hydroxymethylglutaryl-CoA reductase, CAS No.R609449, Inhibitor of hydroxymethylglutaryl-CoA reductase

CAS: R609449 Cat. No.: R609449 PubChem CID: 14229352

GRADE & PURITY Moligand™

Synonyms

compound 8b

Storage

Room temperature

Specifications

Synonyms

compound 8b

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of hydroxymethylglutaryl-CoA reductase

Names and Identifiers

• Canonical Smiles: O[C@H]1CC(=O)O[C@@H](C1)/C=C/c1c(nc2c(c1c1ccc(cc1)F)cc(cc2)Cl)C(C)C
• IUPAC Name: (4R,6S)-6-[(E)-2-[6-chloro-4-(4-fluorophenyl)-2-(propan-2-yl)quinolin-3-yl]ethenyl]-4-hydroxyoxan-2-one
• InChIKey: FRJJJAKBRKABFA-TYFAACHXSA-N
• INCHI: 1S/C25H23ClFNO3/c1-14(2)25-20(9-8-19-12-18(29)13-23(30)31-19)24(15-3-6-17(27)7-4-15)21-11-16(26)5-10-22(21)28-25/h3-11,14,18-19,29H,12-13H2,1-2H3/b9-8+/t18-,19-/m1/s1
• Isomeric SMILES: CC(C)C1=NC2=C(C=C(C=C2)Cl)C(=C1/C=C/[C@@H]3C[C@H](CC(=O)O3)O)C4=CC=C(C=C4)F
• PubChem CID: 14229352

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Phenylquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Phenylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylquinolines
• Alternative Parents: Phenylpyridines Chloroquinolines Fluorobenzenes Delta valerolactones Oxanes Aryl chlorides Aryl fluorides Heteroaromatic compounds Secondary alcohols Carboxylic acid esters Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Carbonyl compounds Organochlorides Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - 4-phenylpyridine - Haloquinoline - Chloroquinoline - Delta valerolactone - Fluorobenzene - Halobenzene - Delta_valerolactone - Aryl chloride - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Pyridine - Oxane - Heteroaromatic compound - Carboxylic acid ester - Secondary alcohol - Lactone - Monocarboxylic acid or derivatives - Azacycle - Oxacycle - Carboxylic acid derivative - Organohalogen compound - Organic nitrogen compound - Organooxygen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organochloride - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
• 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)

HMGCR Tclin HMG-CoA reductase (2475 Activities)

Discover Target: HMGCR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action