Vatalanib (CHEM019353)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2016-05-22 06:02:39 UTC
Update Date2016-11-09 01:15:58 UTC
Accession NumberCHEM019353
Identification
Common NameVatalanib
ClassSmall Molecule
DescriptionVatalanib (PTK787/ZK-222584) is a new oral antiangiogenic molecule that inhibits all known vascular endothelial growth factor receptors. Vatalanib is under investigation for the treatment of solid tumors.
Contaminant Sources
  • ToxCast & Tox21 Chemicals
Contaminant TypeNot Available
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
Synonyms
ValueSource
CGP 79787ChEBI
CGP-79787ChEBI
CGP79787ChEBI
N-(4-Chlorophenyl)-4-(4-pyridinylmethyl)-1-phthalazinamineChEBI
N-(p-Chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amineChEBI
PTK 787ChEBI
PTK-787ChEBI
PTK/ZKChEBI
PTK787ChEBI
ZK-232934ChEBI
1-(4-chloroanilino)-4-(Pyridylmethyl)phthalazineMeSH
1-(4-chloroanilino)-4-(Pyridylmethyl)phthalazine dihydrochlorideMeSH
1-(4-chloroanilino)-(4-Pyridylmethyl)phthalazine dihydrochlorideMeSH
Chemical FormulaC20H15ClN4
Average Molecular Mass346.813 g/mol
Monoisotopic Mass346.099 g/mol
CAS Registry Number212141-54-3
IUPAC NameN-(4-chlorophenyl)-4-(pyridin-4-ylmethyl)phthalazin-1-amine
Traditional Namevatalanib
SMILESClC1=CC=C(NC2=NN=C(CC3=CC=NC=C3)C3=CC=CC=C23)C=C1
InChI IdentifierInChI=1S/C20H15ClN4/c21-15-5-7-16(8-6-15)23-20-18-4-2-1-3-17(18)19(24-25-20)13-14-9-11-22-12-10-14/h1-12H,13H2,(H,23,25)
InChI KeyYCOYDOIWSSHVCK-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as phthalazines. Phthalazines are compounds containing a phthalazine moiety, which consists of a benzene ring fused to a pyridazine, forming a 2,3-benzodiazine skeleton.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassDiazanaphthalenes
Sub ClassBenzodiazines
Direct ParentPhthalazines
Alternative Parents
Substituents
  • Phthalazine
  • Aniline or substituted anilines
  • Aminopyridazine
  • Chlorobenzene
  • Halobenzene
  • Aryl chloride
  • Aryl halide
  • Monocyclic benzene moiety
  • Pyridazine
  • Pyridine
  • Benzenoid
  • Imidolactam
  • Heteroaromatic compound
  • Secondary amine
  • Azacycle
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Hydrocarbon derivative
  • Amine
  • Organic nitrogen compound
  • Organopnictogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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 Solubility0.0018 g/LALOGPS
logP4.5ALOGPS
logP4.15ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)15.17ChemAxon
pKa (Strongest Basic)4.95ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area50.7 ŲChemAxon
Rotatable Bond Count4ChemAxon
Refractivity100.98 m³·mol⁻¹ChemAxon
Polarizability36.52 ųChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-001i-3927000000-196ba8be28b2e322cff7Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0009000000-5818d8ceafdbe9bae95cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0002-0039000000-ccf197c74a9f3ac39ea9Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-007o-3893000000-f3e27cedf7122629e04eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-0009000000-48b31c431c1b47e27eb5Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-0109000000-8c57f9c3f597f779b14fSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-004i-5498000000-7cea93ab43611c3b1dbbSpectrum
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 IDDB04879
HMDB IDHMDB0061358
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkVatalanib
Chemspider IDNot Available
ChEBI ID90620
PubChem Compound ID151194
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=16882767
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=21617019
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=22197613
4. https://www.ncbi.nlm.nih.gov/pubmed/?term=22664478
5. https://www.ncbi.nlm.nih.gov/pubmed/?term=22910317
6. https://www.ncbi.nlm.nih.gov/pubmed/?term=23488610
7. https://www.ncbi.nlm.nih.gov/pubmed/?term=23700288
8. https://www.ncbi.nlm.nih.gov/pubmed/?term=24449400
9. https://www.ncbi.nlm.nih.gov/pubmed/?term=24799063
10. https://www.ncbi.nlm.nih.gov/pubmed/?term=24838014
11. https://www.ncbi.nlm.nih.gov/pubmed/?term=24939212
12. https://www.ncbi.nlm.nih.gov/pubmed/?term=25340839
13. https://www.ncbi.nlm.nih.gov/pubmed/?term=26206183
14. https://www.ncbi.nlm.nih.gov/pubmed/?term=26403354