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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
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 263.68
Monoisotopic: 263.046154286
Chemical FormulaC12H10ClN3O2
InChI KeyAYKGPCNWPACUQV-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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as hydroquinolones. These are compounds containing a hydrogenated quinoline bearing a ketone group.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassQuinolines and derivatives
Sub ClassQuinolones and derivatives
Direct ParentHydroquinolones
Alternative Parents
Substituents
  • Chloroquinoline
  • Dihydroquinolone
  • Dihydroquinoline
  • Pyrazolopyridine
  • Chlorobenzene
  • Benzenoid
  • Pyridine
  • Aryl halide
  • Aryl chloride
  • Heteroaromatic compound
  • Vinylogous amide
  • Pyrazole
  • Azole
  • Azacycle
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
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
PropertyValueProbability
Human Intestinal Absorption+0.9965
Blood Brain Barrier+0.9186
Caco-2 permeable+0.5
P-glycoprotein substrateNon-substrate0.6847
P-glycoprotein inhibitor INon-inhibitor0.8685
P-glycoprotein inhibitor IINon-inhibitor0.7479
Renal organic cation transporterNon-inhibitor0.7785
CYP450 2C9 substrateNon-substrate0.6824
CYP450 2D6 substrateNon-substrate0.8113
CYP450 3A4 substrateSubstrate0.5838
CYP450 1A2 substrateInhibitor0.5511
CYP450 2C9 substrateNon-inhibitor0.8221
CYP450 2D6 substrateNon-inhibitor0.9336
CYP450 2C19 substrateNon-inhibitor0.6992
CYP450 3A4 substrateNon-inhibitor0.7454
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5945
Ames testNon AMES toxic0.5094
CarcinogenicityNon-carcinogens0.8537
BiodegradationNot ready biodegradable0.9816
Rat acute toxicity2.3859 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7688
hERG inhibition (predictor II)Non-inhibitor0.769
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.48 mg/mLALOGPS
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 Area58.36 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity88.7 m3·mol-1ChemAxon
Polarizability25.9 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

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

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