NAV

4-(3,5-DIMETHYLPHENOXY)-5-(FURAN-2-YLMETHYLSULFANYLMETHYL)-3-IODO-6-METHYLPYRIDIN-2(1H)-ONE

Identification

Generic Name
4-(3,5-DIMETHYLPHENOXY)-5-(FURAN-2-YLMETHYLSULFANYLMETHYL)-3-IODO-6-METHYLPYRIDIN-2(1H)-ONE
DrugBank Accession Number
DB08457
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 481.347
Monoisotopic: 481.020857621
Chemical Formula
C20H20INO3S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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
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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 diarylethers. These are organic compounds containing the dialkyl ether functional group, with the formula ROR', where R and R' are aryl groups.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Ethers
Direct Parent
Diarylethers
Alternative Parents
m-Xylenes / Phenoxy compounds / Phenol ethers / Dihydropyridines / Pyridinones / Methylpyridines / Aryl iodides / Vinylogous esters / Furans / Heteroaromatic compounds
show 10 more
Substituents
Aromatic heteromonocyclic compound / Aryl halide / Aryl iodide / Azacycle / Benzenoid / Dialkylthioether / Diaryl ether / Dihydropyridine / Furan / Heteroaromatic compound
show 23 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
furans, pyridone (CHEBI:45303)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
YZLKVEDFWLGNQP-UHFFFAOYSA-N
InChI
InChI=1S/C20H20INO3S/c1-12-7-13(2)9-16(8-12)25-19-17(14(3)22-20(23)18(19)21)11-26-10-15-5-4-6-24-15/h4-9H,10-11H2,1-3H3,(H,22,23)
IUPAC Name
4-(3,5-dimethylphenoxy)-5-({[(furan-2-yl)methyl]sulfanyl}methyl)-3-iodo-6-methyl-1,2-dihydropyridin-2-one
SMILES
CC1=C(CSCC2=CC=CO2)C(OC2=CC(C)=CC(C)=C2)=C(I)C(=O)N1

References

General References
Not Available
PubChem Compound
5327076
PubChem Substance
99444928
ChemSpider
4484332
ChEMBL
CHEMBL567204
ZINC
ZINC000016051815
PDBe Ligand
R22
PDB Entries
2be2

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 Solubility0.0174 mg/mLALOGPS
logP4.45ALOGPS
logP4.76Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)9.97Chemaxon
pKa (Strongest Basic)-2.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area51.47 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity117.39 m3·mol-1Chemaxon
Polarizability43.95 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.98
Caco-2 permeable+0.5369
P-glycoprotein substrateNon-substrate0.6238
P-glycoprotein inhibitor INon-inhibitor0.5692
P-glycoprotein inhibitor IINon-inhibitor0.98
Renal organic cation transporterNon-inhibitor0.7639
CYP450 2C9 substrateNon-substrate0.8337
CYP450 2D6 substrateNon-substrate0.7394
CYP450 3A4 substrateSubstrate0.5897
CYP450 1A2 substrateInhibitor0.7724
CYP450 2C9 inhibitorNon-inhibitor0.5852
CYP450 2D6 inhibitorNon-inhibitor0.864
CYP450 2C19 inhibitorInhibitor0.7085
CYP450 3A4 inhibitorInhibitor0.7084
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8558
Ames testNon AMES toxic0.6612
CarcinogenicityNon-carcinogens0.8837
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4187 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9418
hERG inhibition (predictor II)Non-inhibitor0.8092
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 GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0089-9706200000-03418544e9b578b75284
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0002900000-33a7bc3071a6ae6171d9
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0329200000-1b3848559511bdcec6ee
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-2301900000-afc328634e2c7321798d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-022a-0905200000-229d46c989341f30e1bc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9301200000-a31c51ff6edaa7d53fb5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-07pj-4927200000-1aef17e2aef95ac7e78a
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]-196.5989
predicted
DeepCCS 1.0 (2019)
[M+H]+198.95691
predicted
DeepCCS 1.0 (2019)
[M+Na]+206.00409
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Gag-Pol polyprotein
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
P03366
Uniprot Name
Gag-Pol polyprotein
Molecular Weight
163287.51 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 21:32 / Updated at June 12, 2020 16:52