NAV

1-Methyl-2-quinolone

Identification

Generic Name
1-Methyl-2-quinolone
DrugBank Accession Number
DB04580
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 159.1846
Monoisotopic: 159.068413915
Chemical Formula
C10H9NO
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UPutative uncharacterized proteinNot AvailableTrypanosoma brucei brucei (strain 927/4 GUTat10.1)
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 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 / Pyridinones / Benzenoids / Heteroaromatic compounds / Lactams / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides
show 1 more
Substituents
Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Dihydroquinoline / Dihydroquinolone / Heteroaromatic compound / Hydrocarbon derivative / Lactam / Organic nitrogen compound / Organic oxide
show 6 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
UQ470VV48X
CAS number
606-43-9
InChI Key
QYEMNJMSULGQRD-UHFFFAOYSA-N
InChI
InChI=1S/C10H9NO/c1-11-9-5-3-2-4-8(9)6-7-10(11)12/h2-7H,1H3
IUPAC Name
1-methyl-1,2-dihydroquinolin-2-one
SMILES
CN1C(=O)C=CC2=CC=CC=C12

References

General References
Not Available
PubChem Compound
11820
PubChem Substance
46504985
ChemSpider
11327
BindingDB
50157646
ChEMBL
CHEMBL216146
ZINC
ZINC000000336851
PDBe Ligand
12Q
PDB Entries
2f64 / 4qst / 5fe1 / 5s8l / 5t4u / 7px5

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
PropertyValueSource
melting point (°C)74 °CPhysProp
boiling point (°C)325 °CPhysProp
water solubility1.43E+004 mg/L (at 25 °C)BEILSTEIN
logP1.45HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
Water Solubility12.1 mg/mLALOGPS
logP1.36ALOGPS
logP1.46Chemaxon
logS-1.1ALOGPS
pKa (Strongest Basic)-1.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area20.31 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity48.4 m3·mol-1Chemaxon
Polarizability16.83 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9917
Blood Brain Barrier+0.9951
Caco-2 permeable+0.873
P-glycoprotein substrateNon-substrate0.7272
P-glycoprotein inhibitor INon-inhibitor0.8303
P-glycoprotein inhibitor IINon-inhibitor0.9425
Renal organic cation transporterNon-inhibitor0.7001
CYP450 2C9 substrateNon-substrate0.7096
CYP450 2D6 substrateNon-substrate0.7179
CYP450 3A4 substrateSubstrate0.6322
CYP450 1A2 substrateInhibitor0.8782
CYP450 2C9 inhibitorNon-inhibitor0.8515
CYP450 2D6 inhibitorNon-inhibitor0.9603
CYP450 2C19 inhibitorNon-inhibitor0.7668
CYP450 3A4 inhibitorNon-inhibitor0.7955
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5861
Ames testNon AMES toxic0.5218
CarcinogenicityNon-carcinogens0.9662
BiodegradationNot ready biodegradable0.7405
Rat acute toxicity2.1834 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9688
hERG inhibition (predictor II)Non-inhibitor0.7427
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-MSsplash10-053r-0900000000-e7043e2a951593b888c1
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-b1448112a726a9fce71c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-5e3535f49cc3fa214981
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-372b7418580f16520594
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zfr-0900000000-9e6c8bdc2eaaadc75098
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-7900000000-3edb2c80c2884c5545b1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-2900000000-5e2c3b91eaca9ebb2734
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]-133.6760207
predicted
DarkChem Lite v0.1.0
[M-H]-133.6887207
predicted
DarkChem Lite v0.1.0
[M-H]-128.04604
predicted
DeepCCS 1.0 (2019)
[M+H]+134.7524207
predicted
DarkChem Lite v0.1.0
[M+H]+134.5450207
predicted
DarkChem Lite v0.1.0
[M+H]+131.6439
predicted
DeepCCS 1.0 (2019)
[M+Na]+134.1498207
predicted
DarkChem Lite v0.1.0
[M+Na]+133.9612207
predicted
DarkChem Lite v0.1.0
[M+Na]+140.78337
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Putative uncharacterized protein
Kind
Protein
Organism
Trypanosoma brucei brucei (strain 927/4 GUTat10.1)
Pharmacological action
Unknown
General Function
Nucleoside deoxyribosyltransferase activity
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
Q57VC7
Uniprot Name
Uncharacterized protein
Molecular Weight
17297.63 Da

Drug created at September 11, 2007 17:48 / Updated at June 12, 2020 16:52