(3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[methyl(1-methyl-1H-1,2,3,4-tetrazol-5-yl)amino]-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate - Moligand™ , Inhibitor of hydroxymethylglutaryl-CoA reductase, CAS No.R608692, Inhibitor of hydroxymethylglutaryl-CoA reductase

CAS: R608692 Cat. No.: R608692 PubChem CID: 56947036

GRADE & PURITY Moligand™

Synonyms

compound 13b

Storage

Room temperature

Specifications

Sinónimos

compound 13b

Especificaciones y pureza

Moligand™

Condiciones de almacenamiento de almacenamiento

Room temperature

Grado

Moligand™

Tipo de acción

INHIBITOR

Mecanismo de acción

Inhibitor of hydroxymethylglutaryl-CoA reductase

Nombres e identificadores

• Sonrisas canónicas: O[C@@H](C[C@H](CC(=O)[O-])O)/C=C/c1c(nc(nc1c1ccc(cc1)F)N(c1nnnn1C)C)C(C)C
• IUPAC Name: (3R,5S,6E)-7-[4-(4-fluorophenyl)-2-[methyl(1-methyl-1H-1,2,3,4-tetrazol-5-yl)amino]-6-(propan-2-yl)pyrimidin-5-yl]-3,5-dihydroxyhept-6-enoate
• InChIKey: KOTLFRFIWUOROR-VEUZHWNKSA-M
• INCHI: 1S/C23H28FN7O4/c1-13(2)20-18(10-9-16(32)11-17(33)12-19(34)35)21(14-5-7-15(24)8-6-14)26-22(25-20)30(3)23-27-28-29-31(23)4/h5-10,13,16-17,32-33H,11-12H2,1-4H3,(H,34,35)/p-1/b10-9+/t16-,17-/m1/s1
• Isómeros SMILES: CC(C)C1=NC(=NC(=C1/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)N(C)C3=NN=NN3C
• PubChem CID: 56947036

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Alkyldiarylamines Medium-chain hydroxy acids and derivatives Medium-chain fatty acids Beta hydroxy acids and derivatives Fluorobenzenes Halogenated fatty acids Heterocyclic fatty acids Hydroxy fatty acids Aminopyrimidines and derivatives Aryl fluorides Unsaturated fatty acids Heteroaromatic compounds Tetrazoles Carboxylic acid salts Amino acids Secondary alcohols Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organofluorides Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic anions
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylpyrimidine - Alkyldiarylamine - Medium-chain hydroxy acid - Medium-chain fatty acid - Heterocyclic fatty acid - Aminopyrimidine - Hydroxy fatty acid - Halogenated fatty acid - Halobenzene - Fluorobenzene - Beta-hydroxy acid - Hydroxy acid - Aryl fluoride - Aryl halide - Fatty acyl - Fatty acid - Unsaturated fatty acid - Benzenoid - Monocyclic benzene moiety - Tetrazole - Heteroaromatic compound - Azole - Amino acid - Amino acid or derivatives - Secondary alcohol - Tertiary amine - Carboxylic acid salt - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organonitrogen compound - Amine - Carbonyl group - Organooxygen compound - Alcohol - Hydrocarbon derivative - Organic oxide - Organic nitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic anion - Aromatic heteromonocyclic compound
• Descripción: 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

Objetivos asociados (humanos)

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)