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Identification
Name3-[(4-fluorophenyl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide
Accession NumberDB07359
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 458.555
Monoisotopic: 458.045349407
Chemical FormulaC19H15FN6OS3
InChI KeySJTQKYKXCYVFHX-UHFFFAOYSA-N
InChI
InChI=1S/C19H15FN6OS3/c1-11-9-28-18(22-11)24-17(27)16-14(29-13-5-3-12(20)4-6-13)7-8-15(23-16)30-19-25-21-10-26(19)2/h3-10H,1-2H3,(H,22,24,27)
IUPAC Name
3-[(4-fluorophenyl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)-6-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]pyridine-2-carboxamide
SMILES
CN1C=NN=C1SC1=NC(C(=O)NC2=NC(C)=CS2)=C(SC2=CC=C(F)C=C2)C=C1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassHeterocyclic Compounds
ClassPyridines and Derivatives
SubclassPyridinecarboxylic Acids and Derivatives
Direct parentPyridinecarboxamides
Alternative parents2,4-disubstituted Thiazoles; Fluorobenzenes; Aryl Fluorides; Aminothiazoles; Triazoles; Secondary Carboxylic Acid Amides; Thioethers; Carboxylic Acids; Polyamines; Enolates; Organofluorides
Substituents2,4-disubstituted 1,3-thiazole; fluorobenzene; aryl halide; aryl fluoride; benzene; 1,3-thiazolamine; thiazole; 1,2,4-triazole; azole; carboxamide group; secondary carboxylic acid amide; enolate; polyamine; thioether; carboxylic acid derivative; carboxylic acid; amine; organofluoride; organonitrogen compound; organohalogen
Classification descriptionThis compound belongs to the pyridinecarboxamides. These are compounds containing a pyridine ring bearing a carboxamide.
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 + 0.9335
Blood Brain Barrier + 0.8932
Caco-2 permeable + 0.5314
P-glycoprotein substrate Non-substrate 0.7686
P-glycoprotein inhibitor I Non-inhibitor 0.5314
P-glycoprotein inhibitor II Non-inhibitor 0.7244
Renal organic cation transporter Non-inhibitor 0.7916
CYP450 2C9 substrate Non-substrate 0.8151
CYP450 2D6 substrate Non-substrate 0.8354
CYP450 3A4 substrate Substrate 0.5196
CYP450 1A2 substrate Inhibitor 0.7442
CYP450 2C9 substrate Inhibitor 0.7782
CYP450 2D6 substrate Non-inhibitor 0.8676
CYP450 2C19 substrate Inhibitor 0.6115
CYP450 3A4 substrate Inhibitor 0.7552
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9393
Ames test Non AMES toxic 0.5461
Carcinogenicity Non-carcinogens 0.8313
Biodegradation Not ready biodegradable 1.0
Rat acute toxicity 2.4754 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9769
hERG inhibition (predictor II) Non-inhibitor 0.5231
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0219ALOGPS
logP3.76ALOGPS
logP4.65ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)8.2ChemAxon
pKa (Strongest Basic)1.73ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area85.59 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity121.77 m3·mol-1ChemAxon
Polarizability45.44 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound10411846
PubChem Substance99443830
ChemSpider8587282
HETAJI
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Glucokinase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Glucokinase P35557 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 15:20 / Updated on September 16, 2013 18:06