(3R,5S,6E)-7-[1-(4-fluorophenyl)-2-phenyl-4-(propan-2-yl)-1H-imidazol-5-yl]-3,5-dihydroxyhept-6-enoate - Moligand™ , Inhibitor of hydroxymethylglutaryl-CoA reductase, CAS No.R609135, Inhibitor of hydroxymethylglutaryl-CoA reductase

CAS: R609135 Cat. No.: R609135 PubChem CID: 56947031

GRADE & PURITY Moligand™

Synonyms

compound 35

Storage

Room temperature

Specifications

Synonyms

compound 35

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/c1c(nc(n1c1ccc(cc1)F)c1ccccc1)C(C)C)O)CC(=O)[O-]
• IUPAC Name: (3R,5S,6E)-7-[1-(4-fluorophenyl)-2-phenyl-4-(propan-2-yl)-1H-imidazol-5-yl]-3,5-dihydroxyhept-6-enoate
• InChIKey: ZYZCALPXKGUGJI-DDVDASKDSA-M
• INCHI: 1S/C25H27FN2O4/c1-16(2)24-22(13-12-20(29)14-21(30)15-23(31)32)28(19-10-8-18(26)9-11-19)25(27-24)17-6-4-3-5-7-17/h3-13,16,20-21,29-30H,14-15H2,1-2H3,(H,31,32)/p-1/b13-12+/t20-,21-/m1/s1
• Isomeric SMILES: CC(C)C1=C(N(C(=N1)C2=CC=CC=C2)C3=CC=C(C=C3)F)/C=C/[C@H](C[C@H](CC(=O)[O-])O)O
• PubChem CID: 56947031

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 - 1-phenylimidazole - 1,2,4,5-tetrasubstituted imidazole - Medium-chain hydroxy acid - Imidazolyl carboxylic acid derivative - Medium-chain fatty acid - Hydroxy fatty acid - Heterocyclic fatty acid - Halogenated fatty acid - Halobenzene - Fluorobenzene - Beta-hydroxy acid - Monocyclic benzene moiety - N-substituted imidazole - Hydroxy acid - Aryl halide - Unsaturated fatty acid - Aryl fluoride - Benzenoid - Fatty acid - Fatty acyl - Heteroaromatic compound - Secondary alcohol - Carboxylic acid salt - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Alcohol - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - 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)