GRADE & PURITY ≥98%(HPLC)

Synonyms

N-[2-[1-(3-Fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-8-yl]ethyl]-2-naphthalenecarboxamide

Storage

Room temperature,Desiccated

Shipped In

Normal

Specifications

Synonyms

N-[2-[1-(3-Fluorophenyl)-4-oxo-1, 3, 8-triazaspiro[4.5]dec-8-yl]ethyl]-2-naphthalenecarboxamide

Specifications & Purity

≥98%(HPLC)

Biochemical and Physiological Mechanisms

Potent and selective phospholipase D2 (PLD2) inhibitor (IC50= 20 nM); displays 75-fold selectivity against PLD1 (IC50= 1500 nM).

Storage

Room temperature, Desiccated

Shipped In

Normal

Action Type

INHIBITOR

Purity

≥98%(HPLC)

Names and Identifiers

• Pubchem Sid: 504770881
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504770881
• Canonical Smiles: C1CN(CCC12C(=O)NCN2C3=CC(=CC=C3)F)CCNC(=O)C4=CC5=CC=CC=C5C=C4.Cl
• IUPAC Name: N-[2-[1-(3-fluorophenyl)-4-oxo-1,3,8-triazaspiro[4.5]decan-8-yl]ethyl]naphthalene-2-carboxamide;hydrochloride
• InChIKey: RYLAMDMOILNBKN-UHFFFAOYSA-N
• INCHI: 1S/C26H27FN4O2.ClH/c27-22-6-3-7-23(17-22)31-18-29-25(33)26(31)10-13-30(14-11-26)15-12-28-24(32)21-9-8-19-4-1-2-5-20(19)16-21;/h1-9,16-17H,10-15,18H2,(H,28,32)(H,29,33);1H
• Isomeric SMILES: C1CN(CCC12C(=O)NCN2C3=CC(=CC=C3)F)CCNC(=O)C4=CC5=CC=CC=C5C=C4.Cl
• PubChem CID: 46939225
• Molecular Weight: 482.98

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenecarboxamides
• Alternative Parents: Phenylimidazolidines Alpha amino acids and derivatives Azaspirodecane derivatives Aniline and substituted anilines Dialkylarylamines Fluorobenzenes Piperidines Imidazolidinones Aryl fluorides Trialkylamines Secondary carboxylic acid amides Lactams Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Hydrochlorides Organic oxides Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-naphthalenecarboxamide - Phenylimidazolidine - Alpha-amino acid or derivatives - Azaspirodecane - Dialkylarylamine - Aniline or substituted anilines - Halobenzene - Fluorobenzene - Piperidine - Aryl fluoride - Monocyclic benzene moiety - Imidazolidinone - Aryl halide - Imidazolidine - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Lactam - Organoheterocyclic compound - Carboxylic acid derivative - Azacycle - Organic nitrogen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrochloride - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthalenecarboxamides. These are compounds containing a naphthalene moiety, which bears a carboxylic acid amide group at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene rings.
• 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

Chemical and Physical Properties

• Solubility: Solvent:DMSO, Max Conc. mg/mL: 48.3, Max Conc. mM: 100
• Molecular Weight: 483.000 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 5
• Exact Mass: 482.188 Da
• Monoisotopic Mass: 482.188 Da
• Topological Polar Surface Area: 64.700 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 710.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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