5,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one

Identification

Generic Name
5,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one
DrugBank Accession Number
DB08228
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 233.2631
Monoisotopic: 233.105193351
Chemical Formula
C13H15NO3
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
URibosyldihydronicotinamide dehydrogenase [quinone]Not 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
Adverseeffects
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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 hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Quinolines and derivatives
Sub Class
Quinolones and derivatives
Direct Parent
Hydroquinolones
Alternative Parents
Hydroquinolines / Anisoles / Pyridinones / Methylpyridines / Alkyl aryl ethers / Heteroaromatic compounds / Lactams / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds
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Substituents
Alkyl aryl ether / Anisole / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Dihydroquinoline / Dihydroquinolone / Ether / Heteroaromatic compound / Hydrocarbon derivative
show 10 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
FTGZPMFPUDKJBX-UHFFFAOYSA-N
InChI
InChI=1S/C13H15NO3/c1-8-7-11(15)14(2)13-10(17-4)6-5-9(16-3)12(8)13/h5-7H,1-4H3
IUPAC Name
5,8-dimethoxy-1,4-dimethyl-1,2-dihydroquinolin-2-one
SMILES
COC1=C2N(C)C(=O)C=C(C)C2=C(OC)C=C1

References

General References
Not Available
PubChem Compound
1504717
PubChem Substance
99444699
ChemSpider
1238825
BindingDB
29223
ChEMBL
CHEMBL490867
ZINC
ZINC000001423886
PDBe Ligand
MXX
PDB Entries
3gam

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 Solubility2.29 mg/mLALOGPS
logP1.71ALOGPS
logP1.45ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)-1.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area38.77 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity65.6 m3·mol-1ChemAxon
Polarizability24.62 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9972
Blood Brain Barrier+0.9796
Caco-2 permeable+0.8277
P-glycoprotein substrateNon-substrate0.7227
P-glycoprotein inhibitor IInhibitor0.5476
P-glycoprotein inhibitor IINon-inhibitor0.5102
Renal organic cation transporterNon-inhibitor0.8191
CYP450 2C9 substrateNon-substrate0.7262
CYP450 2D6 substrateNon-substrate0.6566
CYP450 3A4 substrateSubstrate0.7084
CYP450 1A2 substrateInhibitor0.8737
CYP450 2C9 inhibitorNon-inhibitor0.8652
CYP450 2D6 inhibitorNon-inhibitor0.959
CYP450 2C19 inhibitorNon-inhibitor0.5201
CYP450 3A4 inhibitorInhibitor0.575
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6814
Ames testNon AMES toxic0.6802
CarcinogenicityNon-carcinogens0.9384
BiodegradationNot ready biodegradable0.7366
Rat acute toxicity2.4362 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9754
hERG inhibition (predictor II)Non-inhibitor0.5535
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Drugtargets2
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Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Nadph dehydrogenase (quinone) activity
Specific Function
The enzyme apparently serves as a quinone reductase in connection with conjugation reactions of hydroquinones involved in detoxification pathways as well as in biosynthetic processes such as the vi...
Gene Name
NQO2
Uniprot ID
P16083
Uniprot Name
Ribosyldihydronicotinamide dehydrogenase [quinone]
Molecular Weight
25918.4 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 on September 15, 2010 21:29 / Updated on June 12, 2020 16:52