Identification
- Generic Name
- 5-Methyl-5-(4-Phenoxy-Phenyl)-Pyrimidine-2,4,6-Trione
- DrugBank Accession Number
- DB03368
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 5-Methyl-5-(4-Phenoxy-Phenyl)-Pyrimidine-2,4,6-Trione (DB03368)
- Weight
- Average: 310.3041
Monoisotopic: 310.095356946 - Chemical Formula
- C17H14N2O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UStromelysin-1 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 / Phenoxy compounds / Phenol ethers / Pyrimidones / Hydropyrimidines / Organic carbonic acids and derivatives / Propargyl-type 1,3-dipolar organic compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds show 3 more
- Substituents
- 2,5-dihydropyrimidine / Aromatic heteromonocyclic compound / Azacycle / Carbonic acid derivative / Carbonyl group / Diaryl ether / Diphenylether / Ether / Hydrocarbon derivative / Hydropyrimidine show 13 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- barbiturates (CHEBI:43179)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 4MPM14604G
- CAS number
- Not Available
- InChI Key
- RTBMLCLTYAPKIF-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H14N2O4/c1-17(14(20)18-16(22)19-15(17)21)11-7-9-13(10-8-11)23-12-5-3-2-4-6-12/h2-10H,1H3,(H2,18,19,20,21,22)
- IUPAC Name
- 5-methyl-5-(4-phenoxyphenyl)-1,3-diazinane-2,4,6-trione
- SMILES
- CC1(C(=O)NC(=O)NC1=O)C1=CC=C(OC2=CC=CC=C2)C=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 1g4k
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 0.0139 mg/mL ALOGPS logP 2.75 ALOGPS logP 2.46 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 7.14 Chemaxon pKa (Strongest Basic) -3.7 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 84.5 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 81.39 m3·mol-1 Chemaxon Polarizability 30.41 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 + 0.9797 Blood Brain Barrier + 0.93 Caco-2 permeable - 0.5944 P-glycoprotein substrate Non-substrate 0.5051 P-glycoprotein inhibitor I Non-inhibitor 0.7008 P-glycoprotein inhibitor II Non-inhibitor 0.9366 Renal organic cation transporter Non-inhibitor 0.9104 CYP450 2C9 substrate Non-substrate 0.6796 CYP450 2D6 substrate Non-substrate 0.8329 CYP450 3A4 substrate Non-substrate 0.624 CYP450 1A2 substrate Inhibitor 0.5058 CYP450 2C9 inhibitor Non-inhibitor 0.8099 CYP450 2D6 inhibitor Non-inhibitor 0.9554 CYP450 2C19 inhibitor Non-inhibitor 0.7953 CYP450 3A4 inhibitor Non-inhibitor 0.8125 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7721 Ames test Non AMES toxic 0.68 Carcinogenicity Non-carcinogens 0.7912 Biodegradation Not ready biodegradable 0.9592 Rat acute toxicity 2.2886 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9863 hERG inhibition (predictor II) Non-inhibitor 0.9167
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-0960000000-880f89c0845f5a686c12 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-9434000000-4578f6aeef6f27eee512 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03xr-0094000000-1516a4cd1732a1177884 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9100000000-a29808f43720d5a175c5 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0931000000-dc21c576e9a40cd048c2 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9020000000-ce6aad58501de1fe01be Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-1951000000-61b32b0645c4e4cb321f 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]- 187.7380129 predictedDarkChem Lite v0.1.0 [M-H]- 175.60826 predictedDeepCCS 1.0 (2019) [M+H]+ 188.0005129 predictedDarkChem Lite v0.1.0 [M+H]+ 177.96626 predictedDeepCCS 1.0 (2019) [M+Na]+ 188.3066129 predictedDarkChem Lite v0.1.0 [M+Na]+ 185.16273 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Can degrade fibronectin, laminin, gelatins of type I, III, IV, and V; collagens III, IV, X, and IX, and cartilage proteoglycans. Activates procollagenase.
- Gene Name
- MMP3
- Uniprot ID
- P08254
- Uniprot Name
- Stromelysin-1
- Molecular Weight
- 53976.84 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52