(3R,5S,6E)-7-[2-(4-fluorophenyl)-7-[(4-phenylphenyl)methyl]-4,5,6,7-tetrahydro-2H-indazol-3-yl]-3,5-dihydroxyhept-6-enoate - Moligand™ , Inhibitor of hydroxymethylglutaryl-CoA reductase, CAS No.R608820, Inhibitor of hydroxymethylglutaryl-CoA reductase

CAS: R608820 Cat. No.: R608820 PubChem CID: 56947034

GRADE & PURITY Moligand™

Synonyms

compound 18t

Storage

Room temperature

Specifications

Synonyms

compound 18t

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)/C=C/c1c2CCCC(c2nn1c1ccc(cc1)F)Cc1ccc(cc1)c1ccccc1
• IUPAC Name: (3R,5S,6E)-7-[2-(4-fluorophenyl)-7-[(4-phenylphenyl)methyl]-4,5,6,7-tetrahydro-2H-indazol-3-yl]-3,5-dihydroxyhept-6-enoate
• InChIKey: LRLBHWLNEJHHLJ-CDTDMYBXSA-M
• INCHI: 1S/C33H33FN2O4/c34-26-13-15-27(16-14-26)36-31(18-17-28(37)20-29(38)21-32(39)40)30-8-4-7-25(33(30)35-36)19-22-9-11-24(12-10-22)23-5-2-1-3-6-23/h1-3,5-6,9-18,25,28-29,37-38H,4,7-8,19-21H2,(H,39,40)/p-1/b18-17+/t25?,28-,29-/m1/s1
• Isomeric SMILES: C1CC(C2=NN(C(=C2C1)/C=C/[C@H](C[C@H](CC(=O)[O-])O)O)C3=CC=C(C=C3)F)CC4=CC=C(C=C4)C5=CC=CC=C5
• PubChem CID: 56947034

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Phenylpyrazoles Medium-chain hydroxy acids and derivatives Medium-chain fatty acids Beta hydroxy acids and derivatives Fluorobenzenes Halogenated fatty acids Hydroxy fatty acids Heterocyclic fatty acids Unsaturated fatty acids Aryl fluorides Heteroaromatic compounds Secondary alcohols Carboxylic acid salts Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organonitrogen compounds Organic oxides Carbonyl compounds Organofluorides Hydrocarbon derivatives Organic anions
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Biphenyl - Phenylpyrazole - Medium-chain hydroxy acid - Medium-chain fatty acid - Hydroxy fatty acid - Fluorobenzene - Heterocyclic fatty acid - Beta-hydroxy acid - Halogenated fatty acid - Halobenzene - Hydroxy acid - Unsaturated fatty acid - Aryl halide - Aryl fluoride - Fatty acid - Fatty acyl - Azole - Pyrazole - Heteroaromatic compound - Secondary alcohol - Carboxylic acid salt - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Carboxylic acid - Monocarboxylic acid or derivatives - Alcohol - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic anion - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C 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 (1 Activities)

Discover Target: HMGCR

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