(3R,5R)-7-(5-{[(4-cyanophenyl)methyl]carbamoyl}-3-(4-fluorophenyl)-4-phenyl-1-(propan-2-yl)-1H-pyrrol-2-yl)-3,5-dihydroxyheptanoate - Moligand™ , Inhibitor of hydroxymethylglutaryl-CoA reductase, CAS No.C609116, Inhibitor of hydroxymethylglutaryl-CoA reductase

CAS: C609116 Cat. No.: C609116 PubChem CID: 56947030

GRADE & PURITY Moligand™

Synonyms

compound 33

Storage

Room temperature

Specifications

Synonyms

compound 33

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of hydroxymethylglutaryl-CoA reductase

Names and Identifiers

• Canonical Smiles: N#Cc1ccc(cc1)CNC(=O)c1c(c2ccccc2)c(c(n1C(C)C)CC[C@H](C[C@H](CC(=O)[O-])O)O)c1ccc(cc1)F
• IUPAC Name: (3R,5R)-7-(5-{[(4-cyanophenyl)methyl]carbamoyl}-3-(4-fluorophenyl)-4-phenyl-1-(propan-2-yl)-1H-pyrrol-2-yl)-3,5-dihydroxyheptanoate
• InChIKey: LRCUHVRZXKUPFJ-FQLXRVMXSA-M
• INCHI: 1S/C35H36FN3O5/c1-22(2)39-30(17-16-28(40)18-29(41)19-31(42)43)32(26-12-14-27(36)15-13-26)33(25-6-4-3-5-7-25)34(39)35(44)38-21-24-10-8-23(20-37)9-11-24/h3-15,22,28-29,40-41H,16-19,21H2,1-2H3,(H,38,44)(H,42,43)/p-1/t28-,29-/m1/s1
• Isomeric SMILES: CC(C)N1C(=C(C(=C1C(=O)NCC2=CC=C(C=C2)C#N)C3=CC=CC=C3)C4=CC=C(C=C4)F)CC[C@H](C[C@H](CC(=O)[O-])O)O
• PubChem CID: 56947030

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Substituted pyrroles
        • Level5 Phenylpyrroles
          • Level6 Diphenylpyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Phenylpyrroles
• Direct Parent: Diphenylpyrroles
• Alternative Parents: Medium-chain hydroxy acids and derivatives Benzonitriles Medium-chain fatty acids Pyrrole carboxamides 2-heteroaryl carboxamides Beta hydroxy acids and derivatives Fluorobenzenes Halogenated fatty acids Heterocyclic fatty acids Hydroxy fatty acids Aryl fluorides Heteroaromatic compounds Secondary carboxylic acid amides Carboxylic acid salts Secondary alcohols Carboxylic acids Monocarboxylic acids and derivatives Nitriles Azacyclic compounds Organofluorides Carbonyl compounds Hydrocarbon derivatives Organic oxides Organic anions
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 3,4-diphenylpyrrole - Medium-chain hydroxy acid - 2-heteroaryl carboxamide - Pyrrole-2-carboxamide - Benzonitrile - Pyrrole-2-carboxylic acid or derivatives - Medium-chain fatty acid - Hydroxy fatty acid - Heterocyclic fatty acid - Halogenated fatty acid - Halobenzene - Fluorobenzene - Beta-hydroxy acid - Aryl fluoride - Monocyclic benzene moiety - Aryl halide - Hydroxy acid - Benzenoid - Fatty acid - Fatty acyl - Heteroaromatic compound - Secondary carboxylic acid amide - Secondary alcohol - Carboxylic acid salt - Carboxamide group - Azacycle - Carboxylic acid derivative - Carboxylic acid - Nitrile - Carbonitrile - Monocarboxylic acid or derivatives - Organooxygen compound - Organic nitrogen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Cyanide - Organic oxide - Organic anion - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylpyrroles. These are aromatic heterocyclic compounds with a structure based on a pyrrole ring linked to exactly two phenyl groups.
• 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)