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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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
USerine/threonine-protein kinase pim-1Not 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
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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 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
PubChem Compound
54695768
PubChem Substance
46506824
ChemSpider
13571817
ZINC
ZINC000100031141
PDBe Ligand
LI6
PDB Entries
1yxv

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 Solubility13.6 mg/mLALOGPS
logP0.03ALOGPS
logP0.46Chemaxon
logS-1.2ALOGPS
pKa (Strongest Acidic)6.09Chemaxon
pKa (Strongest Basic)-3Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area60.77 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity52.25 m3·mol-1Chemaxon
Polarizability18.65 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9812
Blood Brain Barrier+0.638
Caco-2 permeable+0.6424
P-glycoprotein substrateNon-substrate0.6049
P-glycoprotein inhibitor INon-inhibitor0.9282
P-glycoprotein inhibitor IINon-inhibitor0.9309
Renal organic cation transporterNon-inhibitor0.8804
CYP450 2C9 substrateNon-substrate0.722
CYP450 2D6 substrateNon-substrate0.8287
CYP450 3A4 substrateSubstrate0.5446
CYP450 1A2 substrateInhibitor0.74
CYP450 2C9 inhibitorNon-inhibitor0.954
CYP450 2D6 inhibitorNon-inhibitor0.9382
CYP450 2C19 inhibitorNon-inhibitor0.7832
CYP450 3A4 inhibitorNon-inhibitor0.9135
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8126
Ames testNon AMES toxic0.6101
CarcinogenicityNon-carcinogens0.9534
BiodegradationNot ready biodegradable0.8215
Rat acute toxicity2.4879 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9891
hERG inhibition (predictor II)Non-inhibitor0.7071
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

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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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]
  3. 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