3,4-Dihydroxy-1-Methylquinolin-2(1h)-One
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Identification
- Generic Name
- 3,4-Dihydroxy-1-Methylquinolin-2(1h)-One
- DrugBank Accession Number
- DB01754
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 191.1834
Monoisotopic: 191.058243159 - Chemical Formula
- C10H9NO3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USerine/threonine-protein kinase pim-1 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 hydroxyquinolones. These are compounds containing a quinoline moiety bearing a hydroxyl group and a ketone. Quinoline or benzo[b]pyridine is a bicyclic compound that consists of benzene fused to a pyridine.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Quinolines and derivatives
- Sub Class
- Quinolones and derivatives
- Direct Parent
- Hydroxyquinolones
- Alternative Parents
- Hydroxyquinolines / Hydroquinolones / Hydroquinolines / Pyridinones / Hydroxypyridines / Benzenoids / Vinylogous acids / Heteroaromatic compounds / Lactams / Azacyclic compounds show 5 more
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Dihydroquinoline / Dihydroquinolone / Heteroaromatic compound / Hydrocarbon derivative / Hydroxypyridine / Hydroxyquinoline / Hydroxyquinolone show 10 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 3LH3M77BN6
- CAS number
- Not Available
- InChI Key
- BDLJEQMXDNMETQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H9NO3/c1-11-7-5-3-2-4-6(7)8(12)9(13)10(11)14/h2-5,12-13H,1H3
- IUPAC Name
- 3,4-dihydroxy-1-methyl-1,2-dihydroquinolin-2-one
- SMILES
- CN1C(=O)C(O)=C(O)C2=CC=CC=C12
References
- General References
- Not Available
- External Links
- PubChem Compound
- 54695768
- PubChem Substance
- 46506824
- ChemSpider
- 13571817
- ZINC
- ZINC000100031141
- PDBe Ligand
- LI6
- PDB Entries
- 1yxv
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 13.6 mg/mL ALOGPS logP 0.03 ALOGPS logP 0.46 Chemaxon logS -1.2 ALOGPS pKa (Strongest Acidic) 6.09 Chemaxon pKa (Strongest Basic) -3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 60.77 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 52.25 m3·mol-1 Chemaxon Polarizability 18.65 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9812 Blood Brain Barrier + 0.638 Caco-2 permeable + 0.6424 P-glycoprotein substrate Non-substrate 0.6049 P-glycoprotein inhibitor I Non-inhibitor 0.9282 P-glycoprotein inhibitor II Non-inhibitor 0.9309 Renal organic cation transporter Non-inhibitor 0.8804 CYP450 2C9 substrate Non-substrate 0.722 CYP450 2D6 substrate Non-substrate 0.8287 CYP450 3A4 substrate Substrate 0.5446 CYP450 1A2 substrate Inhibitor 0.74 CYP450 2C9 inhibitor Non-inhibitor 0.954 CYP450 2D6 inhibitor Non-inhibitor 0.9382 CYP450 2C19 inhibitor Non-inhibitor 0.7832 CYP450 3A4 inhibitor Non-inhibitor 0.9135 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8126 Ames test Non AMES toxic 0.6101 Carcinogenicity Non-carcinogens 0.9534 Biodegradation Not ready biodegradable 0.8215 Rat acute toxicity 2.4879 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9891 hERG inhibition (predictor II) Non-inhibitor 0.7071
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-03fr-0900000000-a20f9091f4118c35af1e Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0900000000-7214ece7810a908de089 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0900000000-42e4880ea39d0e128a9d Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0900000000-d48c4025cb012c900728 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0zi0-3900000000-4920a330c222003c7e98 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-2900000000-e1f4d1ef2e4e11cac98f Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9300000000-3b195d61d0112f112f98 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]- 142.6666541 predictedDarkChem Lite v0.1.0 [M-H]- 133.83119 predictedDeepCCS 1.0 (2019) [M+H]+ 143.6036541 predictedDarkChem Lite v0.1.0 [M+H]+ 136.25247 predictedDeepCCS 1.0 (2019) [M+Na]+ 142.9203541 predictedDarkChem Lite v0.1.0 [M+Na]+ 144.24107 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsSerine/threonine-protein kinase pim-1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Transcription factor binding
- Specific Function
- Proto-oncogene with serine/threonine kinase activity involved in cell survival and cell proliferation and thus providing a selective advantage in tumorigenesis. Exerts its oncogenic activity throug...
- Gene Name
- PIM1
- Uniprot ID
- P11309
- Uniprot Name
- Serine/threonine-protein kinase pim-1
- Molecular Weight
- 45411.905 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52