1-Methyl-2-quinolone
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Identification
- Generic Name
- 1-Methyl-2-quinolone
- DrugBank Accession Number
- DB04580
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 159.1846
Monoisotopic: 159.068413915 - Chemical Formula
- C10H9NO
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UPutative uncharacterized protein Not Available Trypanosoma 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- 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
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
Property Value Source melting point (°C) 74 °C PhysProp boiling point (°C) 325 °C PhysProp water solubility 1.43E+004 mg/L (at 25 °C) BEILSTEIN logP 1.45 HANSCH,C ET AL. (1995) - Predicted Properties
Property Value Source Water Solubility 12.1 mg/mL ALOGPS logP 1.36 ALOGPS logP 1.46 Chemaxon logS -1.1 ALOGPS pKa (Strongest Basic) -1.6 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 20.31 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 48.4 m3·mol-1 Chemaxon Polarizability 16.83 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9917 Blood Brain Barrier + 0.9951 Caco-2 permeable + 0.873 P-glycoprotein substrate Non-substrate 0.7272 P-glycoprotein inhibitor I Non-inhibitor 0.8303 P-glycoprotein inhibitor II Non-inhibitor 0.9425 Renal organic cation transporter Non-inhibitor 0.7001 CYP450 2C9 substrate Non-substrate 0.7096 CYP450 2D6 substrate Non-substrate 0.7179 CYP450 3A4 substrate Substrate 0.6322 CYP450 1A2 substrate Inhibitor 0.8782 CYP450 2C9 inhibitor Non-inhibitor 0.8515 CYP450 2D6 inhibitor Non-inhibitor 0.9603 CYP450 2C19 inhibitor Non-inhibitor 0.7668 CYP450 3A4 inhibitor Non-inhibitor 0.7955 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5861 Ames test Non AMES toxic 0.5218 Carcinogenicity Non-carcinogens 0.9662 Biodegradation Not ready biodegradable 0.7405 Rat acute toxicity 2.1834 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9688 hERG inhibition (predictor II) Non-inhibitor 0.7427
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-053r-0900000000-e7043e2a951593b888c1 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0900000000-b1448112a726a9fce71c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0900000000-5e3535f49cc3fa214981 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0900000000-372b7418580f16520594 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0zfr-0900000000-9e6c8bdc2eaaadc75098 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-7900000000-3edb2c80c2884c5545b1 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-2900000000-5e2c3b91eaca9ebb2734 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 133.6760207 predictedDarkChem Lite v0.1.0 [M-H]- 133.6887207 predictedDarkChem Lite v0.1.0 [M-H]- 128.04604 predictedDeepCCS 1.0 (2019) [M+H]+ 134.7524207 predictedDarkChem Lite v0.1.0 [M+H]+ 134.5450207 predictedDarkChem Lite v0.1.0 [M+H]+ 131.6439 predictedDeepCCS 1.0 (2019) [M+Na]+ 134.1498207 predictedDarkChem Lite v0.1.0 [M+Na]+ 133.9612207 predictedDarkChem Lite v0.1.0 [M+Na]+ 140.78337 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPutative 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