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Identification
Name4-(3-Pyridin-2-Yl-1h-Pyrazol-4-Yl)Quinoline
Accession NumberDB03921  (EXPT02712)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 272.304
Monoisotopic: 272.106196404
Chemical FormulaC17H12N4
InChI KeyIBCXZJCWDGCXQT-UHFFFAOYSA-N
InChI
InChI=1S/C17H12N4/c1-2-6-15-13(5-1)12(8-10-19-15)14-11-20-21-17(14)16-7-3-4-9-18-16/h1-11H,(H,20,21)
IUPAC Name
4-[3-(pyridin-2-yl)-1H-pyrazol-4-yl]quinoline
SMILES
N1C=C(C(=N1)C1=NC=CC=C1)C1=C2C=CC=CC2=NC=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassQuinolines and Derivatives
SubclassNot Available
Direct parentQuinolines and Derivatives
Alternative parentsPyridines and Derivatives; Benzene and Substituted Derivatives; Pyrazoles; Polyamines
Substituentsbenzene; pyridine; pyrazole; azole; polyamine; organonitrogen compound
Classification descriptionThis compound belongs to the quinolines and derivatives. These are compounds containing a quinoline moiety, which consists of a benzene ring fused to a pyrimidine ring to form benzo[b]azabenzene.
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 + 0.9713
Caco-2 permeable - 0.5359
P-glycoprotein substrate Non-substrate 0.7452
P-glycoprotein inhibitor I Non-inhibitor 0.7563
P-glycoprotein inhibitor II Non-inhibitor 0.9264
Renal organic cation transporter Non-inhibitor 0.7496
CYP450 2C9 substrate Non-substrate 0.8784
CYP450 2D6 substrate Non-substrate 0.8902
CYP450 3A4 substrate Non-substrate 0.6613
CYP450 1A2 substrate Inhibitor 0.9798
CYP450 2C9 substrate Inhibitor 0.5
CYP450 2D6 substrate Non-inhibitor 0.7364
CYP450 2C19 substrate Inhibitor 0.5288
CYP450 3A4 substrate Inhibitor 0.7739
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.909
Ames test Non AMES toxic 0.5497
Carcinogenicity Non-carcinogens 0.8826
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.2434 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9528
hERG inhibition (predictor II) Non-inhibitor 0.8435
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility2.73e-02 g/lALOGPS
logP3.38ALOGPS
logP3.28ChemAxon
logS-4ALOGPS
pKa (strongest acidic)14.33ChemAxon
pKa (strongest basic)3.71ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count1ChemAxon
polar surface area54.46ChemAxon
rotatable bond count2ChemAxon
refractivity81.04ChemAxon
polarizability28.69ChemAxon
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 Compound447966
PubChem Substance46505424
ChemSpider394909
BindingDB21492
HETPY1
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. TGF-beta receptor type-1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
TGF-beta receptor type-1 P36897 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
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:23