MK-2206 (CHEM020165)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesTargets (2)XML
Record Information
Version1.0
Creation Date2016-05-22 06:51:50 UTC
Update Date2026-05-14 19:59:34 UTC
Accession NumberCHEM020165
Identification
Common NameMK-2206
ClassSmall Molecule
DescriptionAn organic heterotricyclic compound that is triazolonaphthyridin-3(2H)-one substituted at positions 8 and 9 respectively by 4-(1-aminocyclobutyl)phenyl and phenyl groups.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC25H21N5O
Average Molecular Mass407.477 g/mol
Monoisotopic Mass407.175 g/mol
CAS Registry Number1032350-13-2
IUPAC Name8-[4-(1-aminocyclobutyl)phenyl]-9-phenyl-2H,3H-[1,2,4]triazolo[3,4-f]1,6-naphthyridin-3-one
Traditional Name8-[4-(1-aminocyclobutyl)phenyl]-9-phenyl-[1,2,4]triazolo[3,4-f]1,6-naphthyridin-3-ol
SMILESNC1(CCC1)C1=CC=C(C=C1)C1=NC2=C(C=C1C1=CC=CC=C1)C1=NN=C(O)N1C=C2
InChI IdentifierInChI=1S/C25H21N5O/c26-25(12-4-13-25)18-9-7-17(8-10-18)22-19(16-5-2-1-3-6-16)15-20-21(27-22)11-14-30-23(20)28-29-24(30)31/h1-3,5-11,14-15H,4,12-13,26H2,(H,29,31)
InChI KeyULDXWLCXEDXJGE-UHFFFAOYSA-N
Chemical Taxonomy
Description 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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassPyridines and derivatives
Sub ClassPhenylpyridines
Direct ParentPhenylpyridines
Alternative Parents
Substituents
  • 3-phenylpyridine
  • 2-phenylpyridine
  • Pyridyltriazole
  • Pyridyl-1,2,4-triazole
  • Aryl 1,2,4-triazol-3-one
  • Diazanaphthalene
  • Naphthyridine
  • Triazolopyridine
  • Aralkylamine
  • Pyridinone
  • Benzenoid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Azole
  • 1,2,4-triazole
  • Triazole
  • Azacycle
  • Amine
  • Primary amine
  • Hydrocarbon derivative
  • Organic oxide
  • Organooxygen compound
  • Organonitrogen compound
  • Organopnictogen compound
  • Primary aliphatic amine
  • Organic oxygen compound
  • Organic nitrogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginNot Available
Cellular LocationsNot Available
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateNot Available
AppearanceNot Available
Experimental Properties
PropertyValue
Melting PointNot Available
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0014 g/LALOGPS
logP4.1ALOGPS
logP3.98ChemAxon
logS-5.4ALOGPS
pKa (Strongest Acidic)9.35ChemAxon
pKa (Strongest Basic)7.29ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area89.33 ŲChemAxon
Rotatable Bond Count3ChemAxon
Refractivity121.6 m³·mol⁻¹ChemAxon
Polarizability45.06 ųChemAxon
Number of Rings6ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0a4l-0007900000-8bb67d9abb19bf74015bSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0a4l-1109400000-f7d86688bd916e23a67cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0035-6409000000-eae7d387d806b6e5f222Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0a4i-1002900000-e97501ef5497ffe9c722Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0a4j-0009500000-a1ef031f38435c2c0b4fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-040s-4039000000-662ed3a7fa9e506df6e4Spectrum
Toxicity Profile
Route of ExposureNot Available
Mechanism of ToxicityNot Available
MetabolismNot Available
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Not Available
Uses/SourcesNot Available
Minimum Risk LevelNot Available
Health EffectsNot Available
SymptomsNot Available
TreatmentNot Available
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkMK-2206
Chemspider IDNot Available
ChEBI ID67271
PubChem Compound ID24964624
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available