(3R,5R)-7-[4-[[3-(2-amino-2-oxoethyl)phenyl]sulfamoyl]-2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid - Moligand™ , Inhibitor of hydroxymethylglutaryl-CoA reductase, CAS No.A608764, Inhibitor of hydroxymethylglutaryl-CoA reductase

CAS: A608764 Cat. No.: A608764 PubChem CID: 44446672

GRADE & PURITY Moligand™

Synonyms

compound 16f

Storage

Room temperature

Specifications

Synonyms

compound 16f

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)CCn1c(c2ccc(cc2)F)c(c(c1C(C)C)S(=O)(=O)Nc1cccc(c1)CC(=O)N)c1ccc(cc1)F
• IUPAC Name: (3R,5R)-7-[4-[[3-(2-amino-2-oxoethyl)phenyl]sulfamoyl]-2,3-bis(4-fluorophenyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid
• InChIKey: ZXGVFUKWWWNTTQ-VSGBNLITSA-N
• INCHI: 1S/C34H37F2N3O7S/c1-20(2)32-34(47(45,46)38-26-5-3-4-21(16-26)17-29(37)42)31(22-6-10-24(35)11-7-22)33(23-8-12-25(36)13-9-23)39(32)15-14-27(40)18-28(41)19-30(43)44/h3-13,16,20,27-28,38,40-41H,14-15,17-19H2,1-2H3,(H2,37,42)(H,43,44)/t27-,28-/m1/s1
• Isomeric SMILES: CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)O)O)O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)S(=O)(=O)NC4=CC=CC(=C4)CC(=O)N
• PubChem CID: 44446672

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: Sulfanilides Phenylacetamides Medium-chain hydroxy acids and derivatives Medium-chain fatty acids Beta hydroxy acids and derivatives Fluorobenzenes Hydroxy fatty acids Halogenated fatty acids Heterocyclic fatty acids Organosulfonamides Aryl fluorides Aminosulfonyl compounds Heteroaromatic compounds Secondary alcohols Primary carboxylic acid amides Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Carbonyl compounds Organic oxides Organofluorides Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,3-diphenylpyrrole - Sulfanilide - Phenylacetamide - Medium-chain hydroxy acid - Medium-chain fatty acid - Hydroxy fatty acid - Heterocyclic fatty acid - Halogenated fatty acid - Halobenzene - Fluorobenzene - Beta-hydroxy acid - Fatty acyl - Fatty acid - Benzenoid - Aryl fluoride - Hydroxy acid - Aryl halide - Organosulfonic acid amide - Monocyclic benzene moiety - Heteroaromatic compound - Aminosulfonyl compound - Sulfonyl - Organic sulfonic acid or derivatives - Organosulfonic acid or derivatives - Secondary alcohol - Carboxamide group - Primary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Organosulfur compound - Organic oxide - Organofluoride - Organohalogen compound - Alcohol - Organic oxygen 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)