5,8-dimethoxy-1,4-dimethylquinolin-2(1H)-one
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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
- Weight
- Average: 233.2631
Monoisotopic: 233.105193351 - Chemical Formula
- C13H15NO3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism URibosyldihydronicotinamide dehydrogenase [quinone] Not Available Humans - 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 / Anisoles / Pyridinones / Methylpyridines / Alkyl aryl ethers / Heteroaromatic compounds / Lactams / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds show 2 more
- 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
- External Links
- PubChem Compound
- 1504717
- PubChem Substance
- 99444699
- ChemSpider
- 1238825
- BindingDB
- 29223
- ChEMBL
- CHEMBL490867
- ZINC
- ZINC000001423886
- PDBe Ligand
- MXX
- PDB Entries
- 3gam
Clinical Trials
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
Property Value Source Water Solubility 2.29 mg/mL ALOGPS logP 1.71 ALOGPS logP 1.45 Chemaxon logS -2 ALOGPS pKa (Strongest Basic) -1.5 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 38.77 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 65.6 m3·mol-1 Chemaxon Polarizability 24.63 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9972 Blood Brain Barrier + 0.9796 Caco-2 permeable + 0.8277 P-glycoprotein substrate Non-substrate 0.7227 P-glycoprotein inhibitor I Inhibitor 0.5476 P-glycoprotein inhibitor II Non-inhibitor 0.5102 Renal organic cation transporter Non-inhibitor 0.8191 CYP450 2C9 substrate Non-substrate 0.7262 CYP450 2D6 substrate Non-substrate 0.6566 CYP450 3A4 substrate Substrate 0.7084 CYP450 1A2 substrate Inhibitor 0.8737 CYP450 2C9 inhibitor Non-inhibitor 0.8652 CYP450 2D6 inhibitor Non-inhibitor 0.959 CYP450 2C19 inhibitor Non-inhibitor 0.5201 CYP450 3A4 inhibitor Inhibitor 0.575 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.6814 Ames test Non AMES toxic 0.6802 Carcinogenicity Non-carcinogens 0.9384 Biodegradation Not ready biodegradable 0.7366 Rat acute toxicity 2.4362 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9754 hERG inhibition (predictor II) Non-inhibitor 0.5535
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0gbi-0790000000-4dafcfe80bdaa0d8bf87 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0090000000-129e5d86397a519c4a91 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0190000000-9493144e300b2f3bb1c4 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0090000000-24b4f6e0b6c7623011b3 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0090000000-a03283c76edc59d8581e Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00y0-0920000000-78908d1c0c860ab33171 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00xu-8900000000-5c2e4174f9a60c6d5622 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]- 157.34323 predictedDeepCCS 1.0 (2019) [M+H]+ 159.71281 predictedDeepCCS 1.0 (2019) [M+Na]+ 165.79439 predictedDeepCCS 1.0 (2019)
Targets
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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
- 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 21:29 / Updated at June 12, 2020 16:52