Identification
NameN-(4-{4-AMINO-6-[4-(METHYLOXY)PHENYL]FURO[2,3-D]PYRIMIDIN-5-YL}PHENYL)-N'-[2-FLUORO-5-(TRIFLUOROMETHYL)PHENYL]UREA
Accession NumberDB04727
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 537.4651
Monoisotopic: 537.142402319
Chemical FormulaC27H19F4N5O3
InChI KeyFGZIONRFHVNRJB-UHFFFAOYSA-N
InChI
InChI=1S/C27H19F4N5O3/c1-38-18-9-4-15(5-10-18)23-21(22-24(32)33-13-34-25(22)39-23)14-2-7-17(8-3-14)35-26(37)36-20-12-16(27(29,30)31)6-11-19(20)28/h2-13H,1H3,(H2,32,33,34)(H2,35,36,37)
IUPAC Name
N-{4-[4-amino-6-(4-methoxyphenyl)furo[2,3-d]pyrimidin-5-yl]phenyl}-N'-[2-fluoro-5-(trifluoromethyl)phenyl]carbamimidic acid
SMILES
COC1=CC=C(C=C1)C1=C(C2=C(N)N=CN=C2O1)C1=CC=C(NC(O)=NC2=C(F)C=CC(=C2)C(F)(F)F)C=C1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Vascular endothelial growth factor receptor 2ProteinunknownNot AvailableHumanP35968 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0182 mg/mLALOGPS
logP5.28ALOGPS
logP6.19ChemAxon
logS-4.5ALOGPS
pKa (Strongest Acidic)7.52ChemAxon
pKa (Strongest Basic)2.46ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area118.79 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity140.08 m3·mol-1ChemAxon
Polarizability50.97 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET featuresNot Available
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as 2,3-diphenylfurans. These are organic heterocyclic compounds that contain a furan ring substituted with a phenyl group only the C2- and C3-positions.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassFurans
Sub ClassDiphenylfurans
Direct Parent2,3-diphenylfurans
Alternative ParentsTrifluoromethylbenzenes / N-phenylureas / Furo[2,3-d]pyrimidines / Phenoxy compounds / Anisoles / Methoxybenzenes / Alkyl aryl ethers / Aminopyrimidines and derivatives / Fluorobenzenes / Primary aromatic amines
Substituents2,3-diphenylfuran / Trifluoromethylbenzene / N-phenylurea / Furo[2,3-d]pyrimidine / Phenoxy compound / Anisole / Phenol ether / Methoxybenzene / Alkyl aryl ether / Aminopyrimidine
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptorsorganofluorine compound, ureas, furopyrimidine (CHEBI:43650 )

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Vascular endothelial growth factor-activated receptor activity
Specific Function:
Tyrosine-protein kinase that acts as a cell-surface receptor for VEGFA, VEGFC and VEGFD. Plays an essential role in the regulation of angiogenesis, vascular development, vascular permeability, and embryonic hematopoiesis. Promotes proliferation, survival, migration and differentiation of endothelial cells. Promotes reorganization of the actin cytoskeleton. Isoforms lacking a transmembrane domai...
Gene Name:
KDR
Uniprot ID:
P35968
Uniprot Name:
Vascular endothelial growth factor receptor 2
Molecular Weight:
151525.555 Da
Drug created on September 11, 2007 11:49 / Updated on June 11, 2017 20:58