Glenvastatin , CAS No.122254-45-9

CAS: 122254-45-9 Cat. No.: G668900 Molecular Weight: 431.5 PubChem CID: 5281970

Synonyms

Glenvastatin | Glenvastatin [INN] | HR 780 | UNII-X98U22RT62 | HR-780 | CHEBI:5597 | X98U22RT62 | (4R,6S)-6-((E)-2-(4-(p-Fluorophenyl)-2-isopropyl-6-phenyl-3-pyridyl)vinyl)tetrahydro-4-hydroxy-2H-pyran-2-one | Glenvastin; HR 780 | AC1NQZCV | SureCN49508 |

Storage

Room temperature

Specifications

Synonyms

Glenvastatin | Glenvastatin [INN] | HR 780 | UNII-X98U22RT62 | HR-780 | CHEBI:5597 | X98U22RT62 | (4R, 6S)-6-((E)-2-(4-(p-Fluorophenyl)-2-isopropyl-6-phenyl-3-pyridyl)vinyl)tetrahydro-4-hydroxy-2H-pyran-2-one | Glenvastin; HR 780 | AC1NQZCV | SureCN49508 |

Storage

Room temperature

Product Properties

• ALogP: 5.2

Names and Identifiers

• Canonical Smiles: CC(C)C1=C(C(=CC(=N1)C2=CC=CC=C2)C3=CC=C(C=C3)F)C=CC4CC(CC(=O)O4)O
• IUPAC Name: (4R,6S)-6-[(E)-2-[4-(4-fluorophenyl)-6-phenyl-2-propan-2-ylpyridin-3-yl]ethenyl]-4-hydroxyoxan-2-one
• InChIKey: LJIZUXQINHXGAO-ITWZMISCSA-N
• INCHI: 1S/C27H26FNO3/c1-17(2)27-23(13-12-22-14-21(30)15-26(31)32-22)24(18-8-10-20(28)11-9-18)16-25(29-27)19-6-4-3-5-7-19/h3-13,16-17,21-22,30H,14-15H2,1-2H3/b13-12+/t21-,22-/m1/s1
• Isomeric SMILES: CC(C)C1=C(C(=CC(=N1)C2=CC=CC=C2)C3=CC=C(C=C3)F)/C=C/[C@@H]4C[C@H](CC(=O)O4)O
• PubChem CID: 5281970
• Molecular Weight: 431.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyridines and derivatives
      • Subclass Phenylpyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyridines and derivatives
• Subclass: Phenylpyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyridines
• Alternative Parents: Delta valerolactones Fluorobenzenes Oxanes Aryl fluorides Heteroaromatic compounds Secondary alcohols Carboxylic acid esters Oxacyclic compounds Azacyclic compounds Monocarboxylic acids and derivatives Organofluorides Organonitrogen compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylpyridine - 2-phenylpyridine - Delta valerolactone - Fluorobenzene - Halobenzene - Delta_valerolactone - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Oxane - Heteroaromatic compound - Carboxylic acid ester - Lactone - Secondary alcohol - Monocarboxylic acid or derivatives - Azacycle - Oxacycle - Carboxylic acid derivative - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Alcohol - Carbonyl group - Organopnictogen compound - Organic oxygen compound - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyridines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyridine ring through a CC or CN bond.
• External Descriptors: phenylpyridine

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)

HMGCR Tclin HMG-CoA reductase (2475 Activities)

Discover Target: HMGCR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 431.500 g/mol
• XLogP3: 5.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 431.19 Da
• Monoisotopic Mass: 431.19 Da
• Topological Polar Surface Area: 59.400 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 639.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1