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Identification
Name6-CHLORO-9-HYDROXY-1,3-DIMETHYL-1,9-DIHYDRO-4H-PYRAZOLO[3,4-B]QUINOLIN-4-ONE
Accession NumberDB07218
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 263.68
Monoisotopic: 263.046154286
Chemical FormulaC12H10ClN3O2
InChI KeyInChIKey=AYKGPCNWPACUQV-UHFFFAOYSA-N
InChI
InChI=1S/C12H10ClN3O2/c1-6-10-11(17)8-5-7(13)3-4-9(8)16(18)12(10)15(2)14-6/h3-5,18H,1-2H3
IUPAC Name
6-chloro-9-hydroxy-1,3-dimethyl-1H,4H,9H-pyrazolo[3,4-b]quinolin-4-one
SMILES
CN1N=C(C)C2=C1N(O)C1=C(C=C(Cl)C=C1)C2=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassQuinolines and Derivatives
SubclassQuinolones and Derivatives
Direct parentHydroquinolones
Alternative parentsHydroquinolines; Pyrazolopyridines; Chlorobenzenes; Pyridines and Derivatives; Aryl Chlorides; Pyrazoles; Polyamines; Organochlorides
Substituentspyrazolopyridine; chlorobenzene; aryl halide; benzene; pyridine; aryl chloride; pyrazole; azole; polyamine; organohalogen; organochloride; amine; organonitrogen compound
Classification descriptionThis compound belongs to the hydroquinolones. These are compounds containing an hydrogenated quinoline bearing a ketone 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 + 0.9965
Blood Brain Barrier + 0.9186
Caco-2 permeable + 0.5
P-glycoprotein substrate Non-substrate 0.6847
P-glycoprotein inhibitor I Non-inhibitor 0.8685
P-glycoprotein inhibitor II Non-inhibitor 0.7479
Renal organic cation transporter Non-inhibitor 0.7785
CYP450 2C9 substrate Non-substrate 0.6824
CYP450 2D6 substrate Non-substrate 0.8113
CYP450 3A4 substrate Substrate 0.5838
CYP450 1A2 substrate Inhibitor 0.5511
CYP450 2C9 substrate Non-inhibitor 0.8221
CYP450 2D6 substrate Non-inhibitor 0.9336
CYP450 2C19 substrate Non-inhibitor 0.6992
CYP450 3A4 substrate Non-inhibitor 0.7454
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5945
Ames test Non AMES toxic 0.5094
Carcinogenicity Non-carcinogens 0.8537
Biodegradation Not ready biodegradable 0.9816
Rat acute toxicity 2.3859 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.7688
hERG inhibition (predictor II) Non-inhibitor 0.769
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.48e+00 g/lALOGPS
logP1.83ALOGPS
logP0.75ChemAxon
logS-2.2ALOGPS
pKa (strongest acidic)13.37ChemAxon
pKa (strongest basic)0.21ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count1ChemAxon
polar surface area58.36ChemAxon
rotatable bond count0ChemAxon
refractivity88.7ChemAxon
polarizability25.9ChemAxon
number of rings3ChemAxon
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 Compound6540289
PubChem Substance99443689
ChemSpider5022688
HET73Q
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

1. C-Jun-amino-terminal kinase-interacting protein 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
C-Jun-amino-terminal kinase-interacting protein 1 Q9UQF2 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

2. Mitogen-activated protein kinase 8

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Mitogen-activated protein kinase 8 P45983 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

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