NAV

3-[(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

Identification

Generic Name
3-[(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
DB07760
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 346.2949
Monoisotopic: 346.0913342
Chemical Formula
C15H14N4O6
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UUracil-DNA glycosylaseNot AvailableHumans
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 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
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
TUYDQQMKXSQIQG-GONBZBRSSA-N
InChI
InChI=1S/C15H14N4O6/c20-13-7-12(18-15(23)19-13)9-17-25-5-4-24-16-8-10-2-1-3-11(6-10)14(21)22/h1-3,6-9H,4-5H2,(H,21,22)(H2,18,19,20,23)/b16-8+,17-9+
IUPAC Name
3-[(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=CC(\C=N\OCCO\N=C\C2=CC(=O)NC(=O)N2)=C1

References

General References
Not Available
PubChem Compound
25210531
PubChem Substance
99444231
ChemSpider
24604853
BindingDB
36452
ChEMBL
CHEMBL1213371
ZINC
ZINC000058568694
PDBe Ligand
FCF
PDB Entries
3fcf

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.104 mg/mLALOGPS
logP0.88ALOGPS
logP0.19Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)4.01Chemaxon
pKa (Strongest Basic)2.98Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count8Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area138.68 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity86.89 m3·mol-1Chemaxon
Polarizability34.11 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.7513
Blood Brain Barrier+0.7035
Caco-2 permeable-0.6763
P-glycoprotein substrateSubstrate0.561
P-glycoprotein inhibitor INon-inhibitor0.8609
P-glycoprotein inhibitor IINon-inhibitor0.9865
Renal organic cation transporterNon-inhibitor0.7175
CYP450 2C9 substrateNon-substrate0.7034
CYP450 2D6 substrateNon-substrate0.821
CYP450 3A4 substrateNon-substrate0.5869
CYP450 1A2 substrateNon-inhibitor0.7188
CYP450 2C9 inhibitorNon-inhibitor0.7875
CYP450 2D6 inhibitorNon-inhibitor0.901
CYP450 2C19 inhibitorNon-inhibitor0.7861
CYP450 3A4 inhibitorNon-inhibitor0.9586
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9241
Ames testAMES toxic0.5075
CarcinogenicityNon-carcinogens0.8742
BiodegradationNot ready biodegradable0.9226
Rat acute toxicity2.3591 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9568
hERG inhibition (predictor II)Non-inhibitor0.8289
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0009000000-535826b6cb4ce4b2ff6c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0k9j-1957000000-a2320312d93a22546ee4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udj-0219000000-7f4d800c96e5560f63f8
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-8952000000-5e653a727d5b6928a29c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udr-1910000000-91806abac5c346862305
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0f6x-6910000000-5ac894636d36a4632043
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-180.52101
predicted
DeepCCS 1.0 (2019)
[M+H]+182.87901
predicted
DeepCCS 1.0 (2019)
[M+Na]+189.44563
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Uracil-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
  1. 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 21:25 / Updated at June 12, 2020 16:52