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Identification
Name6-CHLORO-3-(3-METHYLISOXAZOL-5-YL)-4-PHENYLQUINOLIN-2(1H)-ONE
Accession NumberDB07202
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 336.772
Monoisotopic: 336.066555377
Chemical FormulaC19H13ClN2O2
InChI KeyQINNOQKHPLWGBK-UHFFFAOYSA-N
InChI
InChI=1S/C19H13ClN2O2/c1-11-9-16(24-22-11)18-17(12-5-3-2-4-6-12)14-10-13(20)7-8-15(14)21-19(18)23/h2-10H,1H3,(H,21,23)
IUPAC Name
6-chloro-3-(3-methyl-1,2-oxazol-5-yl)-4-phenyl-1,2-dihydroquinolin-2-one
SMILES
CC1=NOC(=C1)C1=C(C2=CC=CC=C2)C2=C(NC1=O)C=CC(Cl)=C2
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassQuinolines and Derivatives
SubclassPhenylquinolines
Direct parentPhenylquinolines
Alternative parentsPhenylpyridines; Hydroquinolones; Hydroquinolines; Chlorobenzenes; Pyridinones; Aryl Chlorides; Isoxazoles; Polyamines; Organochlorides
Substituents4-phenylpyridine; dihydroquinolone; dihydroquinoline; chlorobenzene; pyridinone; pyridine; aryl chloride; aryl halide; benzene; isoxazole; azole; polyamine; organochloride; organohalogen; organonitrogen compound
Classification descriptionThis compound belongs to the phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 1.0
Blood Brain Barrier + 0.9912
Caco-2 permeable + 0.5
P-glycoprotein substrate Non-substrate 0.7741
P-glycoprotein inhibitor I Non-inhibitor 0.7836
P-glycoprotein inhibitor II Non-inhibitor 0.8873
Renal organic cation transporter Non-inhibitor 0.8444
CYP450 2C9 substrate Non-substrate 0.8288
CYP450 2D6 substrate Non-substrate 0.8018
CYP450 3A4 substrate Substrate 0.6003
CYP450 1A2 substrate Inhibitor 0.9367
CYP450 2C9 substrate Non-inhibitor 0.6036
CYP450 2D6 substrate Non-inhibitor 0.8994
CYP450 2C19 substrate Inhibitor 0.655
CYP450 3A4 substrate Inhibitor 0.5273
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7653
Ames test Non AMES toxic 0.6908
Carcinogenicity Non-carcinogens 0.8122
Biodegradation Not ready biodegradable 0.9882
Rat acute toxicity 2.1427 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9501
hERG inhibition (predictor II) Non-inhibitor 0.8697
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility2.91e-02 g/lALOGPS
logP4.58ALOGPS
logP3.72ChemAxon
logS-4.1ALOGPS
pKa (strongest acidic)12.77ChemAxon
pKa (strongest basic)0.55ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count2ChemAxon
hydrogen donor count1ChemAxon
polar surface area55.13ChemAxon
rotatable bond count2ChemAxon
refractivity104ChemAxon
polarizability34.34ChemAxon
number of rings4ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound11221386
PubChem Substance99443673
ChemSpider22376358
HET6C3
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Macrophage colony-stimulating factor 1 receptor

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Macrophage colony-stimulating factor 1 receptor P07333 Details

References:

  1. 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. Pubmed

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Drug created on September 15, 2010 15:19 / Updated on September 16, 2013 18:05