(3R,5R)-7-[5-(3-fluorophenyl)-1-(4-fluorophenyl)-4-oxo-3-(propan-2-yl)-3H,4H,5H-pyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoate - Moligand™ , Inhibitor of hydroxymethylglutaryl-CoA reductase, CAS No.F609224, Inhibitor of hydroxymethylglutaryl-CoA reductase

CAS: F609224 Cat. No.: F609224 PubChem CID: 56947029

GRADE & PURITY Moligand™

Synonyms

compound 42

Storage

Room temperature

Specifications

Synonyms

compound 42

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(c2ccc(cc2)F)c2c(n1C(C)C)c(=O)n(c1c2cccc1)c1cccc(c1)F
• IUPAC Name: (3R,5R)-7-[5-(3-fluorophenyl)-1-(4-fluorophenyl)-4-oxo-3-(propan-2-yl)-3H,4H,5H-pyrrolo[2,3-c]quinolin-2-yl]-3,5-dihydroxyheptanoate
• InChIKey: BJKPZWFEYXVKOA-JWQCQUIFSA-M
• INCHI: 1S/C33H32F2N2O5/c1-19(2)36-28(15-14-24(38)17-25(39)18-29(40)41)30(20-10-12-21(34)13-11-20)31-26-8-3-4-9-27(26)37(33(42)32(31)36)23-7-5-6-22(35)16-23/h3-13,16,19,24-25,38-39H,14-15,17-18H2,1-2H3,(H,40,41)/p-1/t24-,25-/m1/s1
• Isomeric SMILES: CC(C)N1C(=C(C2=C1C(=O)N(C3=CC=CC=C32)C4=CC(=CC=C4)F)C5=CC=C(C=C5)F)CC[C@H](C[C@H](CC(=O)[O-])O)O
• PubChem CID: 56947029

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Phenylquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Phenylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylquinolines
• Alternative Parents: Pyrroloquinolines Hydroquinolones Phenylpyrroles Hydroquinolines Medium-chain hydroxy acids and derivatives Medium-chain fatty acids Beta hydroxy acids and derivatives Fluorobenzenes Halogenated fatty acids Heterocyclic fatty acids Pyridinones Hydroxy fatty acids Aryl fluorides Heteroaromatic compounds Carboxylic acid salts Secondary alcohols Lactams Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organonitrogen compounds Organofluorides Organic oxides Organic anions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - Pyrroloquinoline - Dihydroquinolone - 3-phenylpyrrole - Dihydroquinoline - Medium-chain hydroxy acid - Medium-chain fatty acid - Beta-hydroxy acid - Fluorobenzene - Halobenzene - Halogenated fatty acid - Heterocyclic fatty acid - Hydroxy fatty acid - Pyridinone - Aryl halide - Monocyclic benzene moiety - Aryl fluoride - Hydroxy acid - Substituted pyrrole - Fatty acyl - Benzenoid - Pyridine - Fatty acid - Heteroaromatic compound - Pyrrole - Secondary alcohol - Carboxylic acid salt - Lactam - Azacycle - Carboxylic acid - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Carbonyl group - Hydrocarbon derivative - Organic nitrogen compound - Organic oxygen compound - Alcohol - Organic oxide - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Organic anion - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with 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 (2 Activities)

Discover Target: HMGCR

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