methyl (3R,5S,6E)-7-[3-bromo-4,5-bis(4-fluorophenyl)-2-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyhept-6-enoate - Moligand™ , Inhibitor of hydroxymethylglutaryl-CoA reductase, CAS No.M609174, Inhibitor of hydroxymethylglutaryl-CoA reductase

CAS: M609174 Cat. No.: M609174 PubChem CID: 9937377

GRADE & PURITY Moligand™

Synonyms

compound 3h

Storage

Room temperature

Specifications

Synonyms

compound 3h

Specifications & Purity

Moligand™

Storage

Room temperature

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Inhibitor of hydroxymethylglutaryl-CoA reductase

Names and Identifiers

• Canonical Smiles: COC(=O)C[C@@H](C[C@@H](/C=C/n1c(C(C)C)c(c(c1c1ccc(cc1)F)c1ccc(cc1)F)Br)O)O
• IUPAC Name: methyl (3R,5S,6E)-7-[3-bromo-4,5-bis(4-fluorophenyl)-2-(propan-2-yl)-1H-pyrrol-1-yl]-3,5-dihydroxyhept-6-enoate
• InChIKey: MUTCAPXLKRYEPR-ITWZMISCSA-N
• INCHI: 1S/C27H28BrF2NO4/c1-16(2)26-25(28)24(17-4-8-19(29)9-5-17)27(18-6-10-20(30)11-7-18)31(26)13-12-21(32)14-22(33)15-23(34)35-3/h4-13,16,21-22,32-33H,14-15H2,1-3H3/b13-12+/t21-,22-/m1/s1
• Isomeric SMILES: CC(C)C1=C(C(=C(N1/C=C/[C@H](C[C@H](CC(=O)OC)O)O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)Br
• PubChem CID: 9937377

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: Beta hydroxy acids and derivatives Fatty acid methyl esters Fluorobenzenes Aryl bromides Aryl fluorides Methyl esters Heteroaromatic compounds Secondary alcohols Azacyclic compounds Monocarboxylic acids and derivatives Hydrocarbon derivatives Carbonyl compounds Organic oxides Organobromides Organofluorides Organonitrogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,3-diphenylpyrrole - Halobenzene - Fluorobenzene - Fatty acid ester - Fatty acid methyl ester - Beta-hydroxy acid - Fatty acyl - Benzenoid - Hydroxy acid - Aryl bromide - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Methyl ester - Heteroaromatic compound - Secondary alcohol - Carboxylic acid ester - Azacycle - Carboxylic acid derivative - Monocarboxylic acid or derivatives - Organofluoride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Alcohol - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - 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 (1 Activities)

Discover Target: HMGCR

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

Mechanisms of Action