2-(ETHOXYMETHYL)-4-(4-FLUOROPHENYL)-3-[2-(2-HYDROXYPHENOXY)PYRIMIDIN-4-YL]ISOXAZOL-5(2H)-ONE
Identification
- Name
- 2-(ETHOXYMETHYL)-4-(4-FLUOROPHENYL)-3-[2-(2-HYDROXYPHENOXY)PYRIMIDIN-4-YL]ISOXAZOL-5(2H)-ONE
- Accession Number
- DB08395
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-(ETHOXYMETHYL)-4-(4-FLUOROPHENYL)-3-[2-(2-HYDROXYPHENOXY)PYRIMIDIN-4-YL]ISOXAZOL-5(2H)-ONE (DB08395)
- Weight
- Average: 423.3938
Monoisotopic: 423.123048906 - Chemical Formula
- C22H18FN3O5
- Synonyms
- Not Available
Pharmacology
- Indication
- Not Available
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UMitogen-activated protein kinase 14 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
Learn about our commercial Adverse Effects data.
Learn More- Toxicity
- Not Available
- Affected organisms
- 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
- Phenoxy compounds / Phenol ethers / 1-hydroxy-2-unsubstituted benzenoids / 1-hydroxy-4-unsubstituted benzenoids / Fluorobenzenes / Pyrimidines and pyrimidine derivatives / Aryl fluorides / Vinylogous amides / Heteroaromatic compounds / Isoxazoles show 7 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Azole / Benzenoid / Diaryl ether / Fluorobenzene show 18 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZSOXFJURLPCSOO-UHFFFAOYSA-N
- InChI
- InChI=1S/C22H18FN3O5/c1-2-29-13-26-20(19(21(28)31-26)14-7-9-15(23)10-8-14)16-11-12-24-22(25-16)30-18-6-4-3-5-17(18)27/h3-12,27H,2,13H2,1H3
- IUPAC Name
- 2-(ethoxymethyl)-4-(4-fluorophenyl)-3-[2-(2-hydroxyphenoxy)pyrimidin-4-yl]-2,5-dihydro-1,2-oxazol-5-one
- SMILES
- CCOCN1OC(=O)C(=C1C1=CC=NC(OC2=CC=CC=C2O)=N1)C1=CC=C(F)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4369443
- PubChem Substance
- 99444866
- ChemSpider
- 3572004
- BindingDB
- 50165882
- ChEMBL
- CHEMBL371491
- ZINC
- ZINC000016051715
- PDBe Ligand
- PGJ
- PDB Entries
- 1yw2
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 0.0599 mg/mL ALOGPS logP 3.98 ALOGPS logP 3.73 ChemAxon logS -3.8 ALOGPS pKa (Strongest Acidic) 8.21 ChemAxon pKa (Strongest Basic) -1 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 6 ChemAxon Hydrogen Donor Count 1 ChemAxon Polar Surface Area 94.01 Å2 ChemAxon Rotatable Bond Count 7 ChemAxon Refractivity 109.39 m3·mol-1 ChemAxon Polarizability 40.39 Å3 ChemAxon Number of Rings 4 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule No ChemAxon MDDR-like Rule Yes ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9971 Blood Brain Barrier + 0.6284 Caco-2 permeable - 0.5563 P-glycoprotein substrate Substrate 0.5713 P-glycoprotein inhibitor I Non-inhibitor 0.5818 P-glycoprotein inhibitor II Non-inhibitor 0.8867 Renal organic cation transporter Non-inhibitor 0.8321 CYP450 2C9 substrate Non-substrate 0.7904 CYP450 2D6 substrate Non-substrate 0.8263 CYP450 3A4 substrate Substrate 0.5531 CYP450 1A2 substrate Non-inhibitor 0.5108 CYP450 2C9 inhibitor Inhibitor 0.517 CYP450 2D6 inhibitor Non-inhibitor 0.7849 CYP450 2C19 inhibitor Non-inhibitor 0.5325 CYP450 3A4 inhibitor Inhibitor 0.7911 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9245 Ames test Non AMES toxic 0.5444 Carcinogenicity Non-carcinogens 0.7921 Biodegradation Not ready biodegradable 0.9889 Rat acute toxicity 2.5840 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9323 hERG inhibition (predictor II) Non-inhibitor 0.5717
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Serine/threonine kinase which acts as an essential component of the MAP kinase signal transduction pathway. MAPK14 is one of the four p38 MAPKs which play an important role in the cascades of cellu...
- Gene Name
- MAPK14
- Uniprot ID
- Q16539
- Uniprot Name
- Mitogen-activated protein kinase 14
- Molecular Weight
- 41292.885 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. [PubMed:10592235]
Drug created on September 15, 2010 15:31 / Updated on June 12, 2020 10:52