Synonyms

benzene sulphonamide | J-517722 | MEDORINONE [USAN] | Win 49,016 | FT-0681337 | 5-methyl-1,2-dihydro-1,6-naphthyridin-2-one | Medorinona | MEDORINONE [INN] | 3N-012 | Medorinone (USAN/INN) | SCHEMBL121782 | a,a,a-Trichlorotoluene | DTXCID1027138 | Q272691

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

benzene sulphonamide | J-517722 | MEDORINONE [USAN] | Win 49, 016 | FT-0681337 | 5-methyl-1, 2-dihydro-1, 6-naphthyridin-2-one | Medorinona | MEDORINONE [INN] | 3N-012 | Medorinone (USAN/INN) | SCHEMBL121782 | a, a, a-Trichlorotoluene | DTXCID1027138 | Q272691

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=NC=CC2=C1C=CC(=O)N2
• IUPAC Name: 5-methyl-1H-1,6-naphthyridin-2-one
• InChIKey: OCCZJXAHSUCJSA-UHFFFAOYSA-N
• INCHI: 1S/C9H8N2O/c1-6-7-2-3-9(12)11-8(7)4-5-10-6/h2-5H,1H3,(H,11,12)
• Isomeric SMILES: CC1=NC=CC2=C1C=CC(=O)N2
• Molecular Weight: 160.18
• Reaxy-Rn: 4308676
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=4308676&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Naphthyridines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Naphthyridines
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthyridines
• Alternative Parents: Pyridinones Methylpyridines Heteroaromatic compounds Lactams Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Naphthyridine - Methylpyridine - Pyridinone - Pyridine - Heteroaromatic compound - Lactam - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as naphthyridines. These are compounds containing a naphthyridine moiety, a naphthalene in which a carbon atom has been replaced by a nitrogen in each of the two rings. The naphthyridine skeleton can also be described as an assembly two fused pyridine rings, which do not share their nitrogen atom.
• 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)

PDE3A Tclin Phosphodiesterase 3 (1749 Activities)

Discover Target: PDE3A

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 160.170 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 160.064 Da
• Monoisotopic Mass: 160.064 Da
• Topological Polar Surface Area: 42.000 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 225.000
• 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: 1