5-(4-PHENOXYPHENYL)-5-(4-PYRIMIDIN-2-YLPIPERAZIN-1-YL)PYRIMIDINE-2,4,6(2H,3H)-TRIONE
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Identification
- Generic Name
- 5-(4-PHENOXYPHENYL)-5-(4-PYRIMIDIN-2-YLPIPERAZIN-1-YL)PYRIMIDINE-2,4,6(2H,3H)-TRIONE
- DrugBank Accession Number
- DB07117
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 458.4693
Monoisotopic: 458.170253222 - Chemical Formula
- C24H22N6O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UMatrix metalloproteinase-9 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
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- 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
- N-arylpiperazines / Diarylethers / Alpha amino acids and derivatives / Barbituric acid derivatives / Phenol ethers / Phenoxy compounds / Dialkylarylamines / N-alkylpiperazines / N-acyl ureas / Aralkylamines show 9 more
- Substituents
- 1,3-diazinane / 1,4-diazinane / Alpha-amino acid or derivatives / Amine / Amino acid or derivatives / Aminopyrimidine / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Barbiturate show 29 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- N-arylpiperazine, pyrimidone (CHEBI:40082)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- FMKQJGOROFNCGM-UHFFFAOYSA-N
- InChI
- InChI=1S/C24H22N6O4/c31-20-24(21(32)28-23(33)27-20,30-15-13-29(14-16-30)22-25-11-4-12-26-22)17-7-9-19(10-8-17)34-18-5-2-1-3-6-18/h1-12H,13-16H2,(H2,27,28,31,32,33)
- IUPAC Name
- 5-(4-phenoxyphenyl)-5-[4-(pyrimidin-2-yl)piperazin-1-yl]-1,3-diazinane-2,4,6-trione
- SMILES
- O=C1NC(=O)C(N2CCN(CC2)C2=NC=CC=N2)(C(=O)N1)C1=CC=C(OC2=CC=CC=C2)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 10072851
- PubChem Substance
- 99443588
- ChemSpider
- 8248391
- ZINC
- ZINC000016052323
- PDBe Ligand
- 4MR
- PDB Entries
- 2ovx
Clinical Trials
- Clinical Trials
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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 0.031 mg/mL ALOGPS logP 2.07 ALOGPS logP 2.52 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 6.67 Chemaxon pKa (Strongest Basic) 3.15 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 116.76 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 123.02 m3·mol-1 Chemaxon Polarizability 46.23 Å3 Chemaxon Number of Rings 5 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 + 0.9606 Blood Brain Barrier + 0.6586 Caco-2 permeable - 0.645 P-glycoprotein substrate Substrate 0.787 P-glycoprotein inhibitor I Inhibitor 0.6443 P-glycoprotein inhibitor II Non-inhibitor 0.7721 Renal organic cation transporter Non-inhibitor 0.6487 CYP450 2C9 substrate Non-substrate 0.7562 CYP450 2D6 substrate Non-substrate 0.7898 CYP450 3A4 substrate Substrate 0.5407 CYP450 1A2 substrate Non-inhibitor 0.8731 CYP450 2C9 inhibitor Non-inhibitor 0.659 CYP450 2D6 inhibitor Non-inhibitor 0.9374 CYP450 2C19 inhibitor Non-inhibitor 0.6104 CYP450 3A4 inhibitor Non-inhibitor 0.8238 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8221 Ames test Non AMES toxic 0.5704 Carcinogenicity Non-carcinogens 0.8847 Biodegradation Not ready biodegradable 0.9914 Rat acute toxicity 2.6063 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7722 hERG inhibition (predictor II) Inhibitor 0.7106
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0001900000-d8d653e2deb9c312bd1b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0005900000-06344e4acfcabf487205 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4l-1008900000-82675ad1b1afcfce9a67 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000300000-3909e6e0936fb5f9e5e5 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a5d-1108900000-bbc60b5bbdbaa428b5d3 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-6204900000-4f63dcb83a57c97ede96 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]- 197.29468 predictedDeepCCS 1.0 (2019) [M+H]+ 199.69023 predictedDeepCCS 1.0 (2019) [M+Na]+ 205.78357 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsMatrix metalloproteinase-9
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Matrix metalloproteinase that plays an essential role in local proteolysis of the extracellular matrix and in leukocyte migration (PubMed:12879005, PubMed:1480034, PubMed:2551898). Could play a role in bone osteoclastic resorption (By similarity). Cleaves KiSS1 at a Gly-|-Leu bond (PubMed:12879005). Cleaves NINJ1 to generate the Secreted ninjurin-1 form (PubMed:32883094). Cleaves type IV and type V collagen into large C-terminal three quarter fragments and shorter N-terminal one quarter fragments (PubMed:1480034). Degrades fibronectin but not laminin or Pz-peptide
- Specific Function
- Collagen binding
- Gene Name
- MMP9
- Uniprot ID
- P14780
- Uniprot Name
- Matrix metalloproteinase-9
- Molecular Weight
- 78457.51 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 21:19 / Updated at June 12, 2020 16:52