BMY 22089 - Moligand™ , Inhibitor of hydroxymethylglutaryl-CoA reductase, CAS No.123284-04-8, Inhibitor of hydroxymethylglutaryl-CoA reductase

CAS: 123284-04-8 Cat. No.: B608169 PubChem CID: 6439149

GRADE & PURITY Moligand™

Synonyms

BMY22089 | AKOS040750879 | Q27075403 | SCHEMBL6905292 | GTPL2973 | 2H-Pyran-2-one, 6-(4,4-bis(4-fluorophenyl)-3-(1-methyl-1H-tetrazol-5-yl)-1,3-butadienyl)tetrahydro-4-hydroxy-, (4S-trans)- | compound 4a [PMID: 2231596] | (4S,6R)-6-[(1E)-4,4-bis(4-fluorop

Storage

Room temperature

Specifications

Synonyms

BMY22089 | AKOS040750879 | Q27075403 | SCHEMBL6905292 | GTPL2973 | 2H-Pyran-2-one, 6-(4,4-bis(4-fluorophenyl)-3-(1-methyl-1H-tetrazol-5-yl)-1,3-butadienyl)tetrahydro-4-hydroxy-, (4S-trans)- | compound 4a [PMID: 2231596] | (4S,6R)-6-[(1E)-4,4-bis(4-fluorop

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]1CC(=O)O[C@H](C1)/C=C/C(=C(c1ccc(cc1)F)c1ccc(cc1)F)c1nnnn1C

IUPAC Name

(4S,6R)-6-[(1E)-4,4-bis(4-fluorophenyl)-3-(1-methyltetrazol-5-yl)buta-1,3-dienyl]-4-hydroxyoxan-2-one

InChIKey

VIMMECPCYZXUCI-MIMFYIINSA-N

INCHI

1S/C23H20F2N4O3/c1-29-23(26-27-28-29)20(11-10-19-12-18(30)13-21(31)32-19)22(14-2-6-16(24)7-3-14)15-4-8-17(25)9-5-15/h2-11,18-19,30H,12-13H2,1H3/b11-10+/t18-,19-/m0/s1

Isomeric SMILES

CN1C(=NN=N1)C(=C(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F)/C=C/[C@H]4C[C@@H](CC(=O)O4)O

PubChem CID

6439149

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Diphenylmethanes
• Intermediate Tree Nodes: Not available
• Direct Parent: Diphenylmethanes
• Alternative Parents: Delta valerolactones Fluorobenzenes Oxanes Aryl fluorides Tetrazoles Heteroaromatic compounds Secondary alcohols Carboxylic acid esters Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Organofluorides Organonitrogen compounds Organic oxides Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Diphenylmethane - Delta valerolactone - Fluorobenzene - Halobenzene - Delta_valerolactone - Aryl fluoride - Aryl halide - Oxane - Azole - Heteroaromatic compound - Tetrazole - Carboxylic acid ester - Secondary alcohol - Lactone - Carboxylic acid derivative - Oxacycle - Azacycle - Organoheterocyclic compound - Monocarboxylic acid or derivatives - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Alcohol - Carbonyl group - Organooxygen compound - Organonitrogen compound - Organofluoride - Organic oxide - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by 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