4-[(1E,7E)-8-(2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDIN-4-YL)-3,6-DIOXA-2,7-DIAZAOCTA-1,7-DIEN-1-YL]BENZOIC ACID
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Identification
- Generic Name
- 4-[(1E,7E)-8-(2,6-DIOXO-1,2,3,6-TETRAHYDROPYRIMIDIN-4-YL)-3,6-DIOXA-2,7-DIAZAOCTA-1,7-DIEN-1-YL]BENZOIC ACID
- DrugBank Accession Number
- DB06990
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 346.2949
Monoisotopic: 346.0913342 - Chemical Formula
- C15H14N4O6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UUracil-DNA glycosylase 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 benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Benzoic acids
- Alternative Parents
- Benzoyl derivatives / Pyrimidones / Hydropyrimidines / Vinylogous amides / Heteroaromatic compounds / Ureas / Lactams / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds show 5 more
- Substituents
- Aromatic heteromonocyclic compound / Azacycle / Benzoic acid / Benzoyl / Carboxylic acid / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Lactam show 12 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- benzoic acids, aldoxime (CHEBI:39893)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- XHDKIDMFBWLHAX-GONBZBRSSA-N
- InChI
- InChI=1S/C15H14N4O6/c20-13-7-12(18-15(23)19-13)9-17-25-6-5-24-16-8-10-1-3-11(4-2-10)14(21)22/h1-4,7-9H,5-6H2,(H,21,22)(H2,18,19,20,23)/b16-8+,17-9+
- IUPAC Name
- 4-[(1E,7E)-8-(2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl)-3,6-dioxa-2,7-diazaocta-1,7-dien-1-yl]benzoic acid
- SMILES
- OC(=O)C1=CC=C(\C=N\OCCO\N=C\C2=CC(=O)NC(=O)N2)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11987861
- PubChem Substance
- 99443461
- ChemSpider
- 10160334
- ChEMBL
- CHEMBL1213412
- ZINC
- ZINC000016052150
- PDBe Ligand
- 302
- PDB Entries
- 2hxm
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 0.105 mg/mL ALOGPS logP 0.84 ALOGPS logP 0.18 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 3.98 Chemaxon pKa (Strongest Basic) 2.93 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 138.68 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 86.89 m3·mol-1 Chemaxon Polarizability 34.38 Å3 Chemaxon Number of Rings 2 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 - 0.7513 Blood Brain Barrier + 0.7035 Caco-2 permeable - 0.6763 P-glycoprotein substrate Substrate 0.561 P-glycoprotein inhibitor I Non-inhibitor 0.8609 P-glycoprotein inhibitor II Non-inhibitor 0.9865 Renal organic cation transporter Non-inhibitor 0.7175 CYP450 2C9 substrate Non-substrate 0.7034 CYP450 2D6 substrate Non-substrate 0.821 CYP450 3A4 substrate Non-substrate 0.5869 CYP450 1A2 substrate Non-inhibitor 0.7188 CYP450 2C9 inhibitor Non-inhibitor 0.7875 CYP450 2D6 inhibitor Non-inhibitor 0.901 CYP450 2C19 inhibitor Non-inhibitor 0.7861 CYP450 3A4 inhibitor Non-inhibitor 0.9586 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9241 Ames test AMES toxic 0.5075 Carcinogenicity Non-carcinogens 0.8742 Biodegradation Not ready biodegradable 0.9226 Rat acute toxicity 2.3591 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9568 hERG inhibition (predictor II) Non-inhibitor 0.8289
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-004i-1902000000-cf9ba12005bfb83ec353 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0009000000-4c9333f4a863d2330b4f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000j-0914000000-7d977f2a7c0a886e848e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0fba-0309000000-fb9cc46e71f0bbfc0920 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0f76-5957000000-c6eadf52fc9fc1c561a5 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0ff9-0911000000-d1dfe2a483ad4ce61363 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0f79-1900000000-4b89d6c785e352c2c9a4 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]- 180.64851 predictedDeepCCS 1.0 (2019) [M+H]+ 183.0065 predictedDeepCCS 1.0 (2019) [M+Na]+ 189.69707 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsUracil-DNA glycosylase
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Uracil dna n-glycosylase activity
- Specific Function
- Excises uracil residues from the DNA which can arise as a result of misincorporation of dUMP residues by DNA polymerase or due to deamination of cytosine.
- Gene Name
- UNG
- Uniprot ID
- P13051
- Uniprot Name
- Uracil-DNA glycosylase
- Molecular Weight
- 34645.27 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 21:18 / Updated at June 12, 2020 16:52