(6E)-8-[(9Z)-3,6-difluoro-9H-fluoren-9-ylidene]-3,5-dihydroxy-8-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)oct-6-enoate - Moligand™ , Inhibitor of hydroxymethylglutaryl-CoA reductase, CAS No.E609247, Inhibitor of hydroxymethylglutaryl-CoA reductase

CAS: E609247 Cat. No.: E609247 PubChem CID: 73755029

GRADE & PURITY Moligand™

Synonyms

compound 4

Storage

Room temperature

Specifications

Synonyms

compound 4

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(CC(/C=C/C(=C1c2ccc(cc2c2c1ccc(c2)F)F)c1nnnn1C)O)CC(=O)[O-]
• IUPAC Name: (6E)-8-[(9Z)-3,6-difluoro-9H-fluoren-9-ylidene]-3,5-dihydroxy-8-(1-methyl-1H-1,2,3,4-tetrazol-5-yl)oct-6-enoate
• InChIKey: FKJZGUOTNGCEHQ-QPJJXVBHSA-M
• INCHI: 1S/C23H20F2N4O4/c1-29-23(26-27-28-29)18(7-4-14(30)10-15(31)11-21(32)33)22-16-5-2-12(24)8-19(16)20-9-13(25)3-6-17(20)22/h2-9,14-15,30-31H,10-11H2,1H3,(H,32,33)/p-1/b7-4+
• Isomeric SMILES: CN1C(=NN=N1)C(=C2C3=C(C=C(C=C3)F)C4=C2C=CC(=C4)F)/C=C/C(CC(CC(=O)[O-])O)O
• PubChem CID: 73755029

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Fluorenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Fluorenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Fluorenes
• Alternative Parents: Medium-chain hydroxy acids and derivatives Medium-chain fatty acids Beta hydroxy acids and derivatives Halogenated fatty acids Hydroxy fatty acids Heterocyclic fatty acids Unsaturated fatty acids Aryl fluorides Tetrazoles Heteroaromatic compounds Secondary alcohols Carboxylic acid salts Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organonitrogen compounds Organic oxides Carbonyl compounds Organofluorides Hydrocarbon derivatives Organic anions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Fluorene - Medium-chain hydroxy acid - Medium-chain fatty acid - Heterocyclic fatty acid - Hydroxy fatty acid - Beta-hydroxy acid - Halogenated fatty acid - Aryl fluoride - Hydroxy acid - Aryl halide - Unsaturated fatty acid - Fatty acyl - Fatty acid - Tetrazole - Azole - Heteroaromatic compound - Secondary alcohol - Carboxylic acid salt - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organoheterocyclic compound - Alcohol - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic anion - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as fluorenes. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
• 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)