(3R,5S,6E)-7-[2,4-bis(4-fluorophenyl)-5-(propan-2-yl)-1H-imidazol-1-yl]-3,5-dihydroxyhept-6-enoate - Moligand™ , Inhibitor of hydroxymethylglutaryl-CoA reductase, CAS No.R609315, Inhibitor of hydroxymethylglutaryl-CoA reductase

CAS: R609315 Cat. No.: R609315 PubChem CID: 44392511

GRADE & PURITY Moligand™

Synonyms

compound 5ab

Storage

Room temperature

Specifications

Synonyms

compound 5ab

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](C[C@@H](/C=C/n1c(nc(c1C(C)C)c1ccc(cc1)F)c1ccc(cc1)F)O)CC(=O)[O-]
• IUPAC Name: (3R,5S,6E)-7-[2,4-bis(4-fluorophenyl)-5-(propan-2-yl)-1H-imidazol-1-yl]-3,5-dihydroxyhept-6-enoate
• InChIKey: TVIKMEWXHYDWEQ-LKWCPCFXSA-M
• INCHI: 1S/C25H26F2N2O4/c1-15(2)24-23(16-3-7-18(26)8-4-16)28-25(17-5-9-19(27)10-6-17)29(24)12-11-20(30)13-21(31)14-22(32)33/h3-12,15,20-21,30-31H,13-14H2,1-2H3,(H,32,33)/p-1/b12-11+/t20-,21-/m1/s1
• Isomeric SMILES: CC(C)C1=C(N=C(N1/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)F
• PubChem CID: 44392511

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Phenylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: 1,2,4,5-tetrasubstituted imidazoles Medium-chain hydroxy acids and derivatives Medium-chain fatty acids Imidazolyl carboxylic acids and derivatives Beta hydroxy acids and derivatives Fluorobenzenes Hydroxy fatty acids Halogenated fatty acids Heterocyclic fatty acids Unsaturated fatty acids Aryl fluorides N-substituted imidazoles Heteroaromatic compounds Secondary alcohols Carboxylic acid salts Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Carbonyl compounds Organic oxides Organofluorides Organonitrogen compounds Hydrocarbon derivatives Organic anions
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2-phenylimidazole - 5-phenylimidazole - 4-phenylimidazole - 1,2,4,5-tetrasubstituted imidazole - Medium-chain hydroxy acid - Imidazolyl carboxylic acid derivative - Medium-chain fatty acid - Beta-hydroxy acid - Fluorobenzene - Halobenzene - Halogenated fatty acid - Heterocyclic fatty acid - Hydroxy fatty acid - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Hydroxy acid - Fatty acyl - Fatty acid - Benzenoid - N-substituted imidazole - Unsaturated fatty acid - Heteroaromatic compound - Secondary alcohol - Carboxylic acid salt - Azacycle - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Alcohol - Organic anion - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN 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)