1-[4-(PYRIDIN-4-YLOXY)PHENYL]-3-[3-(TRIFLUOROMETHYL)PHENYL]UREA
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Identification
- Generic Name
- 1-[4-(PYRIDIN-4-YLOXY)PHENYL]-3-[3-(TRIFLUOROMETHYL)PHENYL]UREA
- DrugBank Accession Number
- DB08043
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 373.3286
Monoisotopic: 373.103811322 - Chemical Formula
- C19H14F3N3O2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTyrosine-protein kinase ABL1 Not Available Humans - 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
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- 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
- Alkyl fluoride / Alkyl halide / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Carbonic acid derivative / Carbonyl group / Diaryl ether / Heteroaromatic compound / Hydrocarbon derivative show 14 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 15942672
- PubChem Substance
- 99444514
- ChemSpider
- 13085341
- ZINC
- ZINC000034778315
- PDBe Ligand
- KIN
- PDB Entries
- 2hzn
Clinical Trials
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
Property Value Source Water Solubility 0.00311 mg/mL ALOGPS logP 3.95 ALOGPS logP 4.28 Chemaxon logS -5.1 ALOGPS pKa (Strongest Acidic) 11.54 Chemaxon pKa (Strongest Basic) 5.95 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 63.25 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 96.11 m3·mol-1 Chemaxon Polarizability 33.38 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.982 Blood Brain Barrier + 0.9819 Caco-2 permeable - 0.5183 P-glycoprotein substrate Non-substrate 0.7504 P-glycoprotein inhibitor I Non-inhibitor 0.7491 P-glycoprotein inhibitor II Non-inhibitor 0.7257 Renal organic cation transporter Non-inhibitor 0.8458 CYP450 2C9 substrate Non-substrate 0.7232 CYP450 2D6 substrate Non-substrate 0.7601 CYP450 3A4 substrate Non-substrate 0.6126 CYP450 1A2 substrate Inhibitor 0.7233 CYP450 2C9 inhibitor Non-inhibitor 0.5788 CYP450 2D6 inhibitor Non-inhibitor 0.9034 CYP450 2C19 inhibitor Inhibitor 0.7118 CYP450 3A4 inhibitor Non-inhibitor 0.73 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6567 Ames test Non AMES toxic 0.8508 Carcinogenicity Non-carcinogens 0.8836 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4741 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.975 hERG inhibition (predictor II) Non-inhibitor 0.6757
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000i-1912000000-fc81b9c236184a84b517 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0079-0907000000-400806fbfd72e25014a1 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0ik9-0904000000-22df1c96731b2d789411 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0209000000-1eeb3d631b986e3255f4 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01p9-0900000000-9fc7b2b76a4d80ac07b6 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0914000000-480821f8364112d7a43e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0900000000-e841da13c1b3301eebb4 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 181.18677 predictedDeepCCS 1.0 (2019) [M+H]+ 183.54477 predictedDeepCCS 1.0 (2019) [M+Na]+ 190.35072 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsTyrosine-protein kinase ABL1
- Kind
- Protein
- Organism
- Humans
- 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
- 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. [Article]
Drug created at September 15, 2010 21:27 / Updated at June 12, 2020 16:52