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Identification
Name1-[4-(PYRIDIN-4-YLOXY)PHENYL]-3-[3-(TRIFLUOROMETHYL)PHENYL]UREA
Accession NumberDB08043
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers 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
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 373.3286
Monoisotopic: 373.103811322
Chemical FormulaC19H14F3N3O2
InChI KeyDDDLGNOZDKDSEG-UHFFFAOYSA-N
InChI
InChI=1S/C19H14F3N3O2/c20-19(21,22)13-2-1-3-15(12-13)25-18(26)24-14-4-6-16(7-5-14)27-17-8-10-23-11-9-17/h1-12H,(H2,24,25,26)
IUPAC Name
1-[4-(pyridin-4-yloxy)phenyl]-3-[3-(trifluoromethyl)phenyl]urea
SMILES
FC(F)(F)C1=CC(NC(=O)NC2=CC=C(OC3=CC=NC=C3)C=C2)=CC=C1
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Tyrosine-protein kinase ABL1ProteinunknownNot AvailableHumanP00519 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
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot 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
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.982
Blood Brain Barrier+0.9819
Caco-2 permeable-0.5183
P-glycoprotein substrateNon-substrate0.7504
P-glycoprotein inhibitor INon-inhibitor0.7491
P-glycoprotein inhibitor IINon-inhibitor0.7257
Renal organic cation transporterNon-inhibitor0.8458
CYP450 2C9 substrateNon-substrate0.7232
CYP450 2D6 substrateNon-substrate0.7601
CYP450 3A4 substrateNon-substrate0.6126
CYP450 1A2 substrateInhibitor0.7233
CYP450 2C9 inhibitorNon-inhibitor0.5788
CYP450 2D6 inhibitorNon-inhibitor0.9034
CYP450 2C19 inhibitorInhibitor0.7118
CYP450 3A4 inhibitorNon-inhibitor0.73
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6567
Ames testNon AMES toxic0.8508
CarcinogenicityNon-carcinogens0.8836
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4741 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.975
hERG inhibition (predictor II)Non-inhibitor0.6757
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00311 mg/mLALOGPS
logP3.95ALOGPS
logP4.28ChemAxon
logS-5.1ALOGPS
pKa (Strongest Acidic)11.54ChemAxon
pKa (Strongest Basic)5.95ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.25 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity96.11 m3·mol-1ChemAxon
Polarizability33.38 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
KingdomOrganic compounds
Super ClassOrganooxygen compounds
ClassEthers
Sub ClassDiarylethers
Direct ParentDiarylethers
Alternative Parents
Substituents
  • Diaryl ether
  • N-phenylurea
  • Benzenoid
  • Pyridine
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Urea
  • Azacycle
  • Organoheterocyclic compound
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Alkyl halide
  • Alkyl fluoride
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Syntaxin binding
Specific Function:
Non-receptor tyrosine-protein kinase that plays a role in many key processes linked to cell growth and survival such as cytoskeleton remodeling in response to extracellular stimuli, cell motility and adhesion, receptor endocytosis, autophagy, DNA damage response and apoptosis. Coordinates actin remodeling through tyrosine phosphorylation of proteins controlling cytoskeleton dynamics like WASF3 ...
Gene Name:
ABL1
Uniprot ID:
P00519
Molecular Weight:
122871.435 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235 ]
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Drug created on September 15, 2010 15:27 / Updated on August 17, 2016 12:24