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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-11-07 22:36:32 UTC
Update Date2019-07-23 14:38:50 UTC
HMDB IDHMDB0240214
Secondary Accession NumbersNone
Metabolite Identification
Common NamePonatinib
DescriptionPonatinib, also known as ap 24534, belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene. In humans, ponatinib is involved in the ponatinib inhibition of bcr-abl pathway. Ponatinib is a primary metabolite. Primary metabolites are metabolically or physiologically essential metabolites. They are directly involved in an organism’s growth, development or reproduction. Based on a literature review a significant number of articles have been published on Ponatinib.
Structure
Data?1563892730
Synonyms
ValueSource
AP 24534ChEBI
AP24534ChEBI
PonatinibumChEBI
IclusigMeSH, HMDB
3-(2-(imidazo(1,2-b)Pyridazin-3-yl)ethynyl)-4-methyl-N-(4-((4-methylpiperazin-y-1-yl)methyl)-3-(trifluoromethyl)phenyl)benzamideMeSH, HMDB
Ponatinib hydrochlorideMeSH, HMDB
Chemical FormulaC29H27F3N6O
Average Molecular Weight532.5595
Monoisotopic Molecular Weight532.219844131
IUPAC Name3-(2-{imidazo[1,2-b]pyridazin-3-yl}ethynyl)-4-methyl-N-{4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)phenyl}benzamide
Traditional Nameponatinib
CAS Registry Number943319-70-8
SMILES
CN1CCN(CC2=CC=C(NC(=O)C3=CC(C#CC4=CN=C5C=CC=NN45)=C(C)C=C3)C=C2C(F)(F)F)CC1
InChI Identifier
InChI=1S/C29H27F3N6O/c1-20-5-6-22(16-21(20)8-10-25-18-33-27-4-3-11-34-38(25)27)28(39)35-24-9-7-23(26(17-24)29(30,31)32)19-37-14-12-36(2)13-15-37/h3-7,9,11,16-18H,12-15,19H2,1-2H3,(H,35,39)
InChI KeyPHXJVRSECIGDHY-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentBenzanilides
Alternative Parents
Substituents
  • Benzanilide
  • Trifluoromethylbenzene
  • Benzamide
  • Benzoic acid or derivatives
  • P-toluamide
  • Toluamide
  • Benzoyl
  • Benzylamine
  • Phenylmethylamine
  • Toluene
  • N-methylpiperazine
  • Aralkylamine
  • N-alkylpiperazine
  • 1,4-diazinane
  • N-substituted imidazole
  • Piperazine
  • Pyridazine
  • Heteroaromatic compound
  • Azole
  • Imidazole
  • Tertiary amine
  • Secondary carboxylic acid amide
  • Amino acid or derivatives
  • Tertiary aliphatic amine
  • Carboxamide group
  • Organoheterocyclic compound
  • Azacycle
  • Carboxylic acid derivative
  • Amine
  • Alkyl fluoride
  • Alkyl halide
  • Organohalogen compound
  • Organic oxide
  • Organopnictogen compound
  • Organic oxygen compound
  • Organic nitrogen compound
  • Organofluoride
  • Organonitrogen compound
  • Organooxygen compound
  • Hydrocarbon derivative
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Ontology
Disposition

Source

Route of exposure

Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Experimental Spectral PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP10(3.94) g/LALOGPS
logP10(4.97) g/LChemAxon
logS10(-5.3) g/LALOGPS
pKa (Strongest Acidic)13.51ChemAxon
pKa (Strongest Basic)7.62ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area65.77 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity152.63 m³·mol⁻¹ChemAxon
Polarizability55.39 ųChemAxon
Number of Rings5ChemAxon
BioavailabilityYesChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Spectral Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
AllCCS[M+H]+226.9931661259
AllCCS[M-H]-213.73731661259

Predicted Kovats Retention Indices

Not Available
Spectra
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDDB08901
Phenol Explorer Compound IDNot Available
FooDB IDNot Available
KNApSAcK IDNot Available
Chemspider ID24747381
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkPonatinib
METLIN IDNot Available
PubChem CompoundNot Available
PDB IDNot Available
ChEBI ID78543
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available