5-(2-ETHOXYETHYL)-5-[4-(4-FLUOROPHENOXY)PHENOXY]PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE
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Identification
- Generic Name
- 5-(2-ETHOXYETHYL)-5-[4-(4-FLUOROPHENOXY)PHENOXY]PYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE
- DrugBank Accession Number
- DB08388
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 402.3731
Monoisotopic: 402.122714555 - Chemical Formula
- C20H19FN2O6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCollagenase 3 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 diphenylethers. These are aromatic compounds containing two benzene rings linked to each other through an ether group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Diphenylethers
- Direct Parent
- Diphenylethers
- Alternative Parents
- Diarylethers / Barbituric acid derivatives / Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / N-acyl ureas / Fluorobenzenes / Aryl fluorides / Diazinanes / Dicarboximides show 8 more
- Substituents
- 1,3-diazinane / Alkyl aryl ether / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle / Barbiturate / Carbonic acid derivative / Carbonyl group / Carboxylic acid derivative show 24 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- barbiturates (CHEBI:45030)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- XRSYNYGEEYTXJV-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H19FN2O6/c1-2-27-12-11-20(17(24)22-19(26)23-18(20)25)29-16-9-7-15(8-10-16)28-14-5-3-13(21)4-6-14/h3-10H,2,11-12H2,1H3,(H2,22,23,24,25,26)
- IUPAC Name
- 5-(2-ethoxyethyl)-5-[4-(4-fluorophenoxy)phenoxy]-1,3-diazinane-2,4,6-trione
- SMILES
- CCOCCC1(OC2=CC=C(OC3=CC=C(F)C=C3)C=C2)C(=O)NC(=O)NC1=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 657061
- PubChem Substance
- 99444859
- ChemSpider
- 571275
- BindingDB
- 50224854
- ChEBI
- 45030
- ChEMBL
- CHEMBL222002
- ZINC
- ZINC000016051705
- PDBe Ligand
- PFD
- PDB Entries
- 1you
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 0.0061 mg/mL ALOGPS logP 2.9 ALOGPS logP 2.44 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 6.59 Chemaxon pKa (Strongest Basic) -3.5 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 102.96 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 98.65 m3·mol-1 Chemaxon Polarizability 37.48 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 Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9362 Blood Brain Barrier + 0.8022 Caco-2 permeable - 0.6118 P-glycoprotein substrate Substrate 0.8613 P-glycoprotein inhibitor I Inhibitor 0.6656 P-glycoprotein inhibitor II Non-inhibitor 0.9264 Renal organic cation transporter Non-inhibitor 0.8241 CYP450 2C9 substrate Non-substrate 0.7648 CYP450 2D6 substrate Non-substrate 0.818 CYP450 3A4 substrate Substrate 0.5196 CYP450 1A2 substrate Non-inhibitor 0.7325 CYP450 2C9 inhibitor Non-inhibitor 0.7189 CYP450 2D6 inhibitor Non-inhibitor 0.8904 CYP450 2C19 inhibitor Non-inhibitor 0.5675 CYP450 3A4 inhibitor Non-inhibitor 0.911 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5565 Ames test Non AMES toxic 0.6363 Carcinogenicity Non-carcinogens 0.883 Biodegradation Not ready biodegradable 0.9971 Rat acute toxicity 2.5001 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9489 hERG inhibition (predictor II) Inhibitor 0.5663
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

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1. DetailsCollagenase 3
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Plays a role in the degradation of extracellular matrix proteins including fibrillar collagen, fibronectin, TNC and ACAN. Cleaves triple helical collagens, including type I, type II and type III co...
- Gene Name
- MMP13
- Uniprot ID
- P45452
- Uniprot Name
- Collagenase 3
- Molecular Weight
- 53819.32 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 21:31 / Updated at June 12, 2020 16:52