NAV

5-ETHYL-3-[(2-METHOXYETHYL)METHYLAMINO]-6-METHYL-4-(3-METHYLBENZYL)PYRIDIN-2(1H)-ONE

Identification

Generic Name
5-ETHYL-3-[(2-METHOXYETHYL)METHYLAMINO]-6-METHYL-4-(3-METHYLBENZYL)PYRIDIN-2(1H)-ONE
DrugBank Accession Number
DB07018
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 328.4485
Monoisotopic: 328.21507815
Chemical Formula
C20H28N2O2
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
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 dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Amines
Direct Parent
Dialkylarylamines
Alternative Parents
Toluenes / Pyridinones / Methylpyridines / Dihydropyridines / Aminopyridines and derivatives / Heteroaromatic compounds / Lactams / Dialkyl ethers / Azacyclic compounds / Organopnictogen compounds
show 2 more
Substituents
Aminopyridine / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Dialkyl ether / Dialkylarylamine / Dihydropyridine / Ether / Heteroaromatic compound / Hydrocarbon derivative
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
USWKTQVAABDFSY-UHFFFAOYSA-N
InChI
InChI=1S/C20H28N2O2/c1-6-17-15(3)21-20(23)19(22(4)10-11-24-5)18(17)13-16-9-7-8-14(2)12-16/h7-9,12H,6,10-11,13H2,1-5H3,(H,21,23)
IUPAC Name
5-ethyl-3-[(2-methoxyethyl)(methyl)amino]-6-methyl-4-[(3-methylphenyl)methyl]-1,2-dihydropyridin-2-one
SMILES
CCC1=C(C)NC(=O)C(N(C)CCOC)=C1CC1=CC=CC(C)=C1

References

General References
Not Available
PubChem Compound
486953
PubChem Substance
99443489
ChemSpider
426921
ChEMBL
CHEMBL177275
ZINC
ZINC000005886429
PDBe Ligand
357
PDB Entries
2ban

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 Solubility0.0812 mg/mLALOGPS
logP3.18ALOGPS
logP3.13Chemaxon
logS-3.6ALOGPS
pKa (Strongest Acidic)11.82Chemaxon
pKa (Strongest Basic)4.45Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area41.57 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity101.5 m3·mol-1Chemaxon
Polarizability37.89 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9759
Blood Brain Barrier+0.9676
Caco-2 permeable+0.6035
P-glycoprotein substrateSubstrate0.8017
P-glycoprotein inhibitor IInhibitor0.7834
P-glycoprotein inhibitor IINon-inhibitor0.6662
Renal organic cation transporterNon-inhibitor0.5919
CYP450 2C9 substrateNon-substrate0.8286
CYP450 2D6 substrateNon-substrate0.5506
CYP450 3A4 substrateSubstrate0.7754
CYP450 1A2 substrateNon-inhibitor0.5257
CYP450 2C9 inhibitorNon-inhibitor0.8121
CYP450 2D6 inhibitorInhibitor0.6068
CYP450 2C19 inhibitorNon-inhibitor0.7889
CYP450 3A4 inhibitorNon-inhibitor0.6804
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.524
Ames testNon AMES toxic0.7136
CarcinogenicityNon-carcinogens0.9077
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.7200 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8351
hERG inhibition (predictor II)Inhibitor0.7475
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/MSsplash10-004i-0139000000-88adc7449a4b54d14d7f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-016r-0093000000-2b6c595f704963e04fd3
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6r-4966000000-538bcf4b1bbcbaefaa5a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-003r-0093000000-e45a89093ea8cbf5b4d8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-1983000000-d131aa1362513c7b6580
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0w4i-1690000000-42687ae3b1759afe12f9
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]-185.25436
predicted
DeepCCS 1.0 (2019)
[M+H]+187.61237
predicted
DeepCCS 1.0 (2019)
[M+Na]+194.23775
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 21:18 / Updated at June 12, 2020 16:52