NAV

1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)PYRIMIDINE-2,4(1H,3H)-DIONE

Identification

Generic Name
1-((2-HYDROXYETHOXY)METHYL)-5-(3-(BENZYLOXY)BENZYL)PYRIMIDINE-2,4(1H,3H)-DIONE
DrugBank Accession Number
DB06873
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 382.4098
Monoisotopic: 382.152871824
Chemical Formula
C21H22N2O5
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UUridine phosphorylaseNot AvailableEscherichia coli (strain K12)
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 phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenol ethers
Sub Class
Not Available
Direct Parent
Phenol ethers
Alternative Parents
Phenoxy compounds / Pyrimidones / Hydroxypyrimidines / Alkyl aryl ethers / Hydropyrimidines / Heteroaromatic compounds / Azacyclic compounds / Primary alcohols / Organopnictogen compounds / Organonitrogen compounds
show 2 more
Substituents
Alcohol / Alkyl aryl ether / Aromatic heteromonocyclic compound / Azacycle / Ether / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Hydroxypyrimidine / Monocyclic benzene moiety
show 12 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
primary alcohol, hydroxyether, benzyl ether (CHEBI:39579)
Affected organisms
Not Available

Chemical Identifiers

UNII
TA375L4WSV
CAS number
Not Available
InChI Key
CSXNPJKDZKLDET-UHFFFAOYSA-N
InChI
InChI=1S/C21H22N2O5/c24-9-10-27-15-23-13-18(20(25)22-21(23)26)11-17-7-4-8-19(12-17)28-14-16-5-2-1-3-6-16/h1-8,12-13,24H,9-11,14-15H2,(H,22,25,26)
IUPAC Name
5-{[3-(benzyloxy)phenyl]methyl}-1-[(2-hydroxyethoxy)methyl]-1,2,3,4-tetrahydropyrimidine-2,4-dione
SMILES
OCCOCN1C=C(CC2=CC=CC(OCC3=CC=CC=C3)=C2)C(=O)NC1=O

References

General References
Not Available
PubChem Compound
134111
PubChem Substance
99443344
ChemSpider
118256
BindingDB
50030980
ChEBI
39579
ChEMBL
CHEMBL277577
ZINC
ZINC000006096461
PDBe Ligand
183
PDB Entries
1u1f

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 Solubility0.00609 mg/mLALOGPS
logP2.04ALOGPS
logP2.28Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)9.95Chemaxon
pKa (Strongest Basic)-2.7Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area88.1 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity103.14 m3·mol-1Chemaxon
Polarizability40.11 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8452
Blood Brain Barrier+0.6792
Caco-2 permeable-0.7064
P-glycoprotein substrateSubstrate0.6293
P-glycoprotein inhibitor IInhibitor0.603
P-glycoprotein inhibitor IIInhibitor0.5558
Renal organic cation transporterNon-inhibitor0.7196
CYP450 2C9 substrateNon-substrate0.8302
CYP450 2D6 substrateNon-substrate0.871
CYP450 3A4 substrateNon-substrate0.5501
CYP450 1A2 substrateNon-inhibitor0.8381
CYP450 2C9 inhibitorNon-inhibitor0.7359
CYP450 2D6 inhibitorNon-inhibitor0.857
CYP450 2C19 inhibitorNon-inhibitor0.8233
CYP450 3A4 inhibitorInhibitor0.6128
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7895
Ames testNon AMES toxic0.6467
CarcinogenicityNon-carcinogens0.8375
BiodegradationNot ready biodegradable0.5414
Rat acute toxicity1.9251 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7693
hERG inhibition (predictor II)Inhibitor0.6793
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/MSsplash10-0006-9023000000-3b08346b5a9c5df91fa5
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03l0-2039000000-88269df1882b38b1c66f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0091000000-e1787ff65f4682f84b6f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03kc-8092000000-febe6e4074aa656b19f9
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-8091000000-d7499992c1f584909fbb
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-1294000000-12bd1f416b9dc0aafb4c
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]-191.85594
predicted
DeepCCS 1.0 (2019)
[M+H]+194.21396
predicted
DeepCCS 1.0 (2019)
[M+Na]+202.15378
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Uridine phosphorylase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Uridine phosphorylase activity
Specific Function
Catalyzes the reversible phosphorylytic cleavage of uridine and deoxyuridine to uracil and ribose- or deoxyribose-1-phosphate. The produced molecules are then utilized as carbon and energy sources ...
Gene Name
udp
Uniprot ID
P12758
Uniprot Name
Uridine phosphorylase
Molecular Weight
27158.88 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 21:17 / Updated at June 12, 2020 16:52