1-[4-(PYRIDIN-4-YLOXY)PHENYL]-3-[3-(TRIFLUOROMETHYL)PHENYL]UREA

Identification

Name
1-[4-(PYRIDIN-4-YLOXY)PHENYL]-3-[3-(TRIFLUOROMETHYL)PHENYL]UREA
Accession Number
DB08043
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 373.3286
Monoisotopic: 373.103811322
Chemical Formula
C19H14F3N3O2
InChI Key
DDDLGNOZDKDSEG-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

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTyrosine-protein kinase ABL1Not AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
15942672
PubChem Substance
99444514
ChemSpider
13085341
HET
KIN
PDB Entries
2hzn

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not 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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This 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.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Ethers
Direct Parent
Diarylethers
Alternative Parents
Trifluoromethylbenzenes / N-phenylureas / Phenoxy compounds / Phenol ethers / Pyridines and derivatives / Heteroaromatic compounds / Ureas / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds
show 5 more
Substituents
Diaryl ether / N-phenylurea / Trifluoromethylbenzene / Phenoxy compound / Phenol ether / Monocyclic benzene moiety / Pyridine / Benzenoid / Heteroaromatic compound / Urea
show 14 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not 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 a...
Gene Name
ABL1
Uniprot ID
P00519
Uniprot Name
Tyrosine-protein kinase ABL1
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]

Drug created on September 15, 2010 15:27 / Updated on December 01, 2017 15:59