(3R,5R)-7-[4-(4-fluorophenyl)-1-phenyl-2-(propan-2-yl)-1H-pyrrol-3-yl]-3,5-dihydroxyheptanoate - Moligand™ , Inhibitor of hydroxymethylglutaryl-CoA reductase, CAS No.F608694, Inhibitor of hydroxymethylglutaryl-CoA reductase

CAS: F608694 Cat. No.: F608694 PubChem CID: 56947025

GRADE & PURITY Moligand™

Synonyms

compound 13b

Storage

Room temperature

Specifications

Synonyms

compound 13b

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](CC(=O)[O-])O)CCc1c(cn(c1C(C)C)c1ccccc1)c1ccc(cc1)F
• IUPAC Name: (3R,5R)-7-[4-(4-fluorophenyl)-1-phenyl-2-(propan-2-yl)-1H-pyrrol-3-yl]-3,5-dihydroxyheptanoate
• InChIKey: UBFHWBHHCSSZAB-FGZHOGPDSA-M
• INCHI: 1S/C26H30FNO4/c1-17(2)26-23(13-12-21(29)14-22(30)15-25(31)32)24(18-8-10-19(27)11-9-18)16-28(26)20-6-4-3-5-7-20/h3-11,16-17,21-22,29-30H,12-15H2,1-2H3,(H,31,32)/p-1/t21-,22-/m1/s1
• Isomeric SMILES: CC(C)C1=C(C(=CN1C2=CC=CC=C2)C3=CC=C(C=C3)F)CC[C@H](C[C@H](CC(=O)[O-])O)O
• PubChem CID: 56947025

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: Medium-chain hydroxy acids and derivatives Medium-chain fatty acids Beta hydroxy acids and derivatives Hydroxy fatty acids Heterocyclic fatty acids Halogenated fatty acids Fluorobenzenes Aryl fluorides Heteroaromatic compounds Secondary alcohols Carboxylic acid salts Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organonitrogen compounds Hydrocarbon derivatives Carbonyl compounds Organic oxides Organofluorides Organic anions
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3-phenylpyrrole - 1-phenylpyrrole - Medium-chain hydroxy acid - Medium-chain fatty acid - Hydroxy fatty acid - Heterocyclic fatty acid - Halogenated fatty acid - Halobenzene - Beta-hydroxy acid - Fluorobenzene - Hydroxy acid - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Benzenoid - Fatty acid - Fatty acyl - Heteroaromatic compound - Secondary alcohol - Carboxylic acid salt - Carboxylic acid derivative - Azacycle - Carboxylic acid - Monocarboxylic acid or derivatives - Organooxygen compound - Organic nitrogen compound - Alcohol - Carbonyl group - 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 phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole 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)