(3R,5R)-7-[3-(4-fluorophenyl)-8-oxo-7-phenyl-1-(propan-2-yl)-1H,4H,5H,6H,7H,8H-pyrrolo[2,3-c]azepin-2-yl]-3,5-dihydroxyheptanoate - Moligand™ , Inhibitor of hydroxymethylglutaryl-CoA reductase, CAS No.F609217, Inhibitor of hydroxymethylglutaryl-CoA reductase

CAS: F609217 Cat. No.: F609217 PubChem CID: 24916963

GRADE & PURITY Moligand™

Synonyms

2q6b | compound 41

Storage

Room temperature

Specifications

Synonyms

2q6b | compound 41

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(CCC2)c1ccccc1
• IUPAC Name: (3R,5R)-7-[3-(4-fluorophenyl)-8-oxo-7-phenyl-1-(propan-2-yl)-1H,4H,5H,6H,7H,8H-pyrrolo[2,3-c]azepin-2-yl]-3,5-dihydroxyheptanoate
• InChIKey: OMBVEVHRIQULKW-DNQXCXABSA-M
• INCHI: 1S/C30H35FN2O5/c1-19(2)33-26(15-14-23(34)17-24(35)18-27(36)37)28(20-10-12-21(31)13-11-20)25-9-6-16-32(30(38)29(25)33)22-7-4-3-5-8-22/h3-5,7-8,10-13,19,23-24,34-35H,6,9,14-18H2,1-2H3,(H,36,37)/p-1/t23-,24-/m1/s1
• Isomeric SMILES: CC(C)N1C(=C(C2=C1C(=O)N(CCC2)C3=CC=CC=C3)C4=CC=C(C=C4)F)CC[C@H](C[C@H](CC(=O)[O-])O)O
• PubChem CID: 24916963

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Substituted pyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrroles
• Alternative Parents: Pyrroloazepines Medium-chain hydroxy acids and derivatives 2-heteroaryl carboxamides Medium-chain fatty acids Fluorobenzenes Halogenated fatty acids Heterocyclic fatty acids Azepines Beta hydroxy acids and derivatives Hydroxy fatty acids Aryl fluorides Tertiary carboxylic acid amides Heteroaromatic compounds Secondary alcohols Carboxylic acid salts Lactams Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organonitrogen compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organofluorides Organic anions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-phenylpyrrole - Pyrroloazepine - Medium-chain hydroxy acid - 2-heteroaryl carboxamide - Medium-chain fatty acid - Hydroxy fatty acid - Heterocyclic fatty acid - Halogenated fatty acid - Halobenzene - Fluorobenzene - Azepine - Beta-hydroxy acid - Aryl halide - Hydroxy acid - Monocyclic benzene moiety - Benzenoid - Fatty acid - Fatty acyl - Aryl fluoride - Tertiary carboxylic acid amide - Heteroaromatic compound - Secondary alcohol - Lactam - Carboxylic acid salt - Carboxamide group - Azacycle - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Organooxygen compound - Carbonyl group - Alcohol - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic oxygen compound - Organic anion - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrroles. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrrole ring through a CC or CN bond.
• 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)