(3R,5R)-7-[1-(4-fluorophenyl)-3-{methyl[(1R)-1-phenylethyl]carbamoyl}-4-(propan-2-yl)-1H-pyrazol-5-yl]-3,5-dihydroxyheptanoate - Moligand™ , Inhibitor of hydroxymethylglutaryl-CoA reductase, CAS No.F609291, Inhibitor of hydroxymethylglutaryl-CoA reductase

CAS: F609291 Cat. No.: F609291 PubChem CID: 44629556

GRADE & PURITY Moligand™

Synonyms

2r4f | compound 50

Storage

Room temperature

Specifications

Synonyms

2r4f | compound 50

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(C(C)C)c(nn1c1ccc(cc1)F)C(=O)N([C@@H](c1ccccc1)C)C
• IUPAC Name: (3R,5R)-7-[1-(4-fluorophenyl)-3-{methyl[(1R)-1-phenylethyl]carbamoyl}-4-(propan-2-yl)-1H-pyrazol-5-yl]-3,5-dihydroxyheptanoate
• InChIKey: MPDDTAJMJCESGV-CTUHWIOQSA-M
• INCHI: 1S/C29H36FN3O5/c1-18(2)27-25(15-14-23(34)16-24(35)17-26(36)37)33(22-12-10-21(30)11-13-22)31-28(27)29(38)32(4)19(3)20-8-6-5-7-9-20/h5-13,18-19,23-24,34-35H,14-17H2,1-4H3,(H,36,37)/p-1/t19-,23-,24-/m1/s1
• Isomeric SMILES: C[C@H](C1=CC=CC=C1)N(C)C(=O)C2=NN(C(=C2C(C)C)CC[C@H](C[C@H](CC(=O)[O-])O)O)C3=CC=C(C=C3)F
• PubChem CID: 44629556

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Medium-chain hydroxy acids and derivatives Medium-chain fatty acids 2-heteroaryl carboxamides Pyrazole-5-carboxamides Beta hydroxy acids and derivatives Fluorobenzenes Halogenated fatty acids Heterocyclic fatty acids Hydroxy fatty acids Aryl fluorides Tertiary carboxylic acid amides Heteroaromatic compounds Carboxylic acid salts Tertiary amines Amino acids Secondary alcohols Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Organofluorides Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic anions
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Medium-chain hydroxy acid - 2-heteroaryl carboxamide - Pyrazole-5-carboxamide - Medium-chain fatty acid - Hydroxy fatty acid - Heterocyclic fatty acid - Halogenated fatty acid - Halobenzene - Fluorobenzene - Beta-hydroxy acid - Hydroxy acid - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Fatty acyl - Fatty acid - Benzenoid - Tertiary carboxylic acid amide - Heteroaromatic compound - Carboxylic acid salt - Amino acid - Secondary alcohol - Tertiary amine - Amino acid or derivatives - Carboxamide group - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organooxygen compound - Amine - Carbonyl group - Alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic anion - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
• 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)