(3S)-4-{[(E)-2-[1-(4-fluorophenyl)-3-(propan-2-yl)-1H-indol-2-yl]ethenyl](hydroxy)phosphoryl}-3-hydroxybutanoic acid - Moligand™ , Inhibitor of hydroxymethylglutaryl-CoA reductase, CAS No.S609208, Inhibitor of hydroxymethylglutaryl-CoA reductase

CAS: S609208 Cat. No.: S609208 PubChem CID: 44331779

GRADE & PURITY Moligand™

Synonyms

compound 3q

Storage

Room temperature

Specifications

Synonyms

compound 3q

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of hydroxymethylglutaryl-CoA reductase

Names and Identifiers

• Canonical Smiles: OC(=O)C[C@@H](CP(=O)(/C=C/c1c(C(C)C)c2c(n1c1ccc(cc1)F)cccc2)O)O
• IUPAC Name: (3S)-4-{[(E)-2-[1-(4-fluorophenyl)-3-(propan-2-yl)-1H-indol-2-yl]ethenyl](hydroxy)phosphoryl}-3-hydroxybutanoic acid
• InChIKey: RTTUBUXMNUJHRR-DXRVJIQQSA-N
• INCHI: 1S/C23H25FNO5P/c1-15(2)23-19-5-3-4-6-20(19)25(17-9-7-16(24)8-10-17)21(23)11-12-31(29,30)14-18(26)13-22(27)28/h3-12,15,18,26H,13-14H2,1-2H3,(H,27,28)(H,29,30)/b12-11+/t18-/m0/s1
• Isomeric SMILES: CC(C)C1=C(N(C2=CC=CC=C21)C3=CC=C(C=C3)F)/C=C/P(=O)(C[C@H](CC(=O)O)O)O
• PubChem CID: 44331779

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: 3-alkylindoles Fluorobenzenes Beta hydroxy acids and derivatives Aryl fluorides Heteroaromatic compounds Secondary alcohols Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organophosphorus compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 1-phenylpyrrole - 3-alkylindole - Indole - Indole or derivatives - Beta-hydroxy acid - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Hydroxy acid - Heteroaromatic compound - Secondary alcohol - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organooxygen compound - Organophosphorus compound - Organic nitrogen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organofluoride - Organic oxygen compound - Organohalogen compound - Aromatic heteropolycyclic 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)