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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
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: 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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as diarylthioethers. These are organosulfur compounds containing a thioether group that is substituted by two aryl groups.
KingdomOrganic compounds
Super ClassOrganosulfur compounds
ClassThioethers
Sub ClassDiarylthioethers
Direct ParentDiarylthioethers
Alternative Parents
Substituents
  • Diarylthioether
  • N-arylamide
  • Pyridine carboxylic acid or derivatives
  • Pyridinecarboxamide
  • Thiophenol ether
  • Halobenzene
  • Fluorobenzene
  • 2,4-disubstituted 1,3-thiazole
  • Vinylogous thioester
  • Benzenoid
  • Pyridine
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl fluoride
  • Heteroaromatic compound
  • 1,2,4-triazole
  • Thiazole
  • Azole
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen compound
  • Carbonyl group
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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+0.9335
Blood Brain Barrier+0.8932
Caco-2 permeable+0.5314
P-glycoprotein substrateNon-substrate0.7686
P-glycoprotein inhibitor INon-inhibitor0.5314
P-glycoprotein inhibitor IINon-inhibitor0.7244
Renal organic cation transporterNon-inhibitor0.7916
CYP450 2C9 substrateNon-substrate0.8151
CYP450 2D6 substrateNon-substrate0.8354
CYP450 3A4 substrateSubstrate0.5196
CYP450 1A2 substrateInhibitor0.7442
CYP450 2C9 substrateInhibitor0.7782
CYP450 2D6 substrateNon-inhibitor0.8676
CYP450 2C19 substrateInhibitor0.6115
CYP450 3A4 substrateInhibitor0.7552
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9393
Ames testNon AMES toxic0.5461
CarcinogenicityNon-carcinogens0.8313
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4754 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9769
hERG inhibition (predictor II)Non-inhibitor0.5231
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0219 mg/mLALOGPS
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 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. 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