(4S,6S)-6-{2-[1,5-bis(4-fluorophenyl)-3-(propan-2-yl)-1H-pyrazol-4-yl]ethyl}-4-hydroxyoxan-2-one - Moligand™ , Inhibitor of hydroxymethylglutaryl-CoA reductase, CAS No.S608996, Inhibitor of hydroxymethylglutaryl-CoA reductase

CAS: S608996 Cat. No.: S608996 PubChem CID: 44349317

GRADE & PURITY Moligand™

Synonyms

compound 25

Storage

Room temperature

Specifications

Synonyms

compound 25

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](CCc2c(nn(c2c2ccc(cc2)F)c2ccc(cc2)F)C(C)C)OC(=O)C1
• IUPAC Name: (4S,6S)-6-{2-[1,5-bis(4-fluorophenyl)-3-(propan-2-yl)-1H-pyrazol-4-yl]ethyl}-4-hydroxyoxan-2-one
• InChIKey: CJOOCCJIHMSWOT-SFTDATJTSA-N
• INCHI: 1S/C25H26F2N2O3/c1-15(2)24-22(12-11-21-13-20(30)14-23(31)32-21)25(16-3-5-17(26)6-4-16)29(28-24)19-9-7-18(27)8-10-19/h3-10,15,20-21,30H,11-14H2,1-2H3/t20-,21-/m0/s1
• Isomeric SMILES: CC(C)C1=NN(C(=C1CC[C@H]2C[C@@H](CC(=O)O2)O)C3=CC=C(C=C3)F)C4=CC=C(C=C4)F
• PubChem CID: 44349317

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: 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: Phenylpyrazole - 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 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)

HMGCR Tclin HMG-CoA reductase (2475 Activities)

Discover Target: HMGCR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action