(3R,5S,6E)-7-[2,3-bis(4-fluorophenyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyhept-6-enoic acid - Moligand™ , Inhibitor of hydroxymethylglutaryl-CoA reductase, CAS No.R609044, Inhibitor of hydroxymethylglutaryl-CoA reductase

CAS: R609044 Cat. No.: R609044 PubChem CID: 44392476

GRADE & PURITY Moligand™

Synonyms

compound 29

Storage

Room temperature

Specifications

Synonyms

compound 29

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(cc(c1c1ccc(cc1)F)c1ccc(cc1)F)C(C)C)O)CC(=O)O
• IUPAC Name: (3R,5S,6E)-7-[2,3-bis(4-fluorophenyl)-5-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyhept-6-enoic acid
• InChIKey: NRLBNECCSXRCMS-CXYUPCIPSA-N
• INCHI: 1S/C26H27F2NO4/c1-16(2)24-15-23(17-3-7-19(27)8-4-17)26(18-5-9-20(28)10-6-18)29(24)12-11-21(30)13-22(31)14-25(32)33/h3-12,15-16,21-22,30-31H,13-14H2,1-2H3,(H,32,33)/b12-11+/t21-,22-/m1/s1
• Isomeric SMILES: CC(C)C1=CC(=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: 44392476

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Substituted pyrroles
        • Level5 Phenylpyrroles
          • Level6 Diphenylpyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Phenylpyrroles
• Direct Parent: Diphenylpyrroles
• Alternative Parents: Medium-chain hydroxy acids and derivatives Medium-chain fatty acids Beta hydroxy acids and derivatives Fluorobenzenes Halogenated fatty acids Hydroxy fatty acids Heterocyclic fatty acids Unsaturated fatty acids Aryl fluorides Heteroaromatic compounds Secondary alcohols Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organonitrogen compounds Carbonyl compounds Organic oxides Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,3-diphenylpyrrole - Medium-chain hydroxy acid - Medium-chain fatty acid - Beta-hydroxy acid - Hydroxy fatty acid - Fluorobenzene - Halobenzene - Halogenated fatty acid - Heterocyclic fatty acid - Aryl halide - Fatty acyl - Fatty acid - Benzenoid - Unsaturated fatty acid - Hydroxy acid - Aryl fluoride - Monocyclic benzene moiety - Heteroaromatic compound - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organooxygen compound - Organic nitrogen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylpyrroles. These are aromatic heterocyclic compounds with a structure based on a pyrrole ring linked to exactly two phenyl groups.
• 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 (3 Activities)

Discover Target: HMGCR

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

Mechanisms of Action