(4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)pyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one - Moligand™ , Inhibitor of hydroxymethylglutaryl-CoA reductase, CAS No.R609092, Inhibitor of hydroxymethylglutaryl-CoA reductase

CAS: R609092 Cat. No.: R609092 PubChem CID: 73348335

GRADE & PURITY Moligand™

Synonyms

compound 2t

Storage

Room temperature

Specifications

Synonyms

compound 2t

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]1C[C@@H](/C=C/c2c(nc(nc2c2ccc(cc2)F)C(C)C)C(C)C)OC(=O)C1
• IUPAC Name: (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-2,6-di(propan-2-yl)pyrimidin-5-yl]ethenyl]-4-hydroxyoxan-2-one
• InChIKey: UTOIEVWJKDLJGE-AQRBRUGDSA-N
• INCHI: 1S/C23H27FN2O3/c1-13(2)21-19(10-9-18-11-17(27)12-20(28)29-18)22(26-23(25-21)14(3)4)15-5-7-16(24)8-6-15/h5-10,13-14,17-18,27H,11-12H2,1-4H3/b10-9+/t17-,18-/m1/s1
• Isomeric SMILES: CC(C)C1=NC(=NC(=C1/C=C/[C@@H]2C[C@H](CC(=O)O2)O)C3=CC=C(C=C3)F)C(C)C
• PubChem CID: 73348335

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Fluorobenzenes Delta valerolactones Oxanes Aryl fluorides Heteroaromatic compounds Secondary alcohols Carboxylic acid esters Oxacyclic compounds Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylpyrimidine - Delta valerolactone - Fluorobenzene - Halobenzene - Delta_valerolactone - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Oxane - Heteroaromatic compound - Carboxylic acid ester - Secondary alcohol - Lactone - Monocarboxylic acid or derivatives - Azacycle - Oxacycle - Carboxylic acid derivative - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Alcohol - Carbonyl group - Organic oxide - Organic oxygen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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 (2 Activities)

Discover Target: HMGCR

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

Mechanisms of Action