6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL

Identification

Generic Name
6-BENZYL-1-BENZYLOXYMETHYL-5-ISOPROPYL URACIL
DrugBank Accession Number
DB08634
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 364.4376
Monoisotopic: 364.178692644
Chemical Formula
C22H24N2O3
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot Available
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 pyrimidones. These are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazines
Sub Class
Pyrimidines and pyrimidine derivatives
Direct Parent
Pyrimidones
Alternative Parents
Hydropyrimidines / Benzene and substituted derivatives / Vinylogous amides / Heteroaromatic compounds / Ureas / Lactams / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds
show 2 more
Substituents
Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Heteroaromatic compound / Hydrocarbon derivative / Hydropyrimidine / Lactam / Monocyclic benzene moiety / Organic nitrogen compound / Organic oxide
show 7 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
pyrimidone (CHEBI:45910)
Affected organisms
Not Available

Chemical Identifiers

UNII
2HRU1H9M1I
CAS number
Not Available
InChI Key
KSAAUHMSLCPIEX-UHFFFAOYSA-N
InChI
InChI=1S/C22H24N2O3/c1-16(2)20-19(13-17-9-5-3-6-10-17)24(22(26)23-21(20)25)15-27-14-18-11-7-4-8-12-18/h3-12,16H,13-15H2,1-2H3,(H,23,25,26)
IUPAC Name
6-benzyl-1-[(benzyloxy)methyl]-5-(propan-2-yl)-1,2,3,4-tetrahydropyrimidine-2,4-dione
SMILES
CC(C)C1=C(CC2=CC=CC=C2)N(COCC2=CC=CC=C2)C(=O)NC1=O

References

General References
Not Available
PubChem Compound
446515
PubChem Substance
99445105
ChemSpider
393848
BindingDB
50050533
ChEBI
45910
ChEMBL
CHEMBL436546
ZINC
ZINC000003580965
PDBe Ligand
TNK
PDB Entries
1jla / 1rt2 / 1s1v

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 Solubility0.00788 mg/mLALOGPS
logP3.42ALOGPS
logP4.14Chemaxon
logS-4.7ALOGPS
pKa (Strongest Acidic)10.23Chemaxon
pKa (Strongest Basic)-3.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area58.64 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity105.28 m3·mol-1Chemaxon
Polarizability39.6 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9919
Blood Brain Barrier+0.9532
Caco-2 permeable-0.5165
P-glycoprotein substrateSubstrate0.6421
P-glycoprotein inhibitor IInhibitor0.6248
P-glycoprotein inhibitor IINon-inhibitor0.8507
Renal organic cation transporterNon-inhibitor0.5935
CYP450 2C9 substrateNon-substrate0.7907
CYP450 2D6 substrateNon-substrate0.8957
CYP450 3A4 substrateSubstrate0.6069
CYP450 1A2 substrateNon-inhibitor0.6234
CYP450 2C9 inhibitorNon-inhibitor0.7721
CYP450 2D6 inhibitorNon-inhibitor0.8927
CYP450 2C19 inhibitorNon-inhibitor0.7146
CYP450 3A4 inhibitorNon-inhibitor0.7319
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6438
Ames testNon AMES toxic0.702
CarcinogenicityNon-carcinogens0.8154
BiodegradationNot ready biodegradable0.7178
Rat acute toxicity2.3833 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8803
hERG inhibition (predictor II)Inhibitor0.5751
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/MSsplash10-0a4i-0192000000-4119765fc641bb5e615d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0cdi-0953000000-619147f81a6a0bccc718
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fr2-0592000000-5c0560870d8097e1bd27
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-05dl-1392000000-8274ed9f65ef68d29016
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-016u-9020000000-01a0f4571d72c1cfc5a6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0ufu-0980000000-044d64f96b299bf06ecb
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]-192.0405589
predicted
DarkChem Lite v0.1.0
[M-H]-189.90517
predicted
DeepCCS 1.0 (2019)
[M+H]+192.8321589
predicted
DarkChem Lite v0.1.0
[M+H]+192.3897
predicted
DeepCCS 1.0 (2019)
[M+Na]+192.5649589
predicted
DarkChem Lite v0.1.0
[M+Na]+200.73714
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Kind
Protein
Organism
Not Available
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
Gene Name
gag-pol
Uniprot ID
P04585
Uniprot Name
Gag-Pol polyprotein
Molecular Weight
162041.05 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 21:33 / Updated at June 12, 2020 16:52