You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on DrugBank.
Identification
Name2-(methylamino)-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide
Accession NumberDB08118
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: 360.457
Monoisotopic: 360.082700544
Chemical FormulaC15H16N6OS2
InChI KeyXRJAKERBMMBUGR-UHFFFAOYSA-N
InChI
InChI=1S/C15H16N6OS2/c1-9-7-23-14(18-9)19-13(22)11-6-10(4-5-12(11)16-2)24-15-20-17-8-21(15)3/h4-8,16H,1-3H3,(H,18,19,22)
IUPAC Name
N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-2-(methylamino)benzamide
SMILES
CNC1=C(C=C(SC2=NN=CN2C)C=C1)C(=O)NC1=NC(C)=CS1
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
  • M-sulfanylbenzoic acid or derivatives
  • Aminobenzoic acid or derivatives
  • Benzoic acid or derivatives
  • Benzamide
  • Phenylalkylamine
  • Substituted aniline
  • Thiophenol ether
  • Benzoyl
  • Secondary aliphatic/aromatic amine
  • Aniline
  • 2,4-disubstituted 1,3-thiazole
  • Benzenoid
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Vinylogous amide
  • 1,2,4-triazole
  • Thiazole
  • Azole
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Secondary amine
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • 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
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+0.8063
Blood Brain Barrier+0.8879
Caco-2 permeable+0.5588
P-glycoprotein substrateNon-substrate0.7964
P-glycoprotein inhibitor INon-inhibitor0.6448
P-glycoprotein inhibitor IINon-inhibitor0.5982
Renal organic cation transporterNon-inhibitor0.8784
CYP450 2C9 substrateNon-substrate0.7945
CYP450 2D6 substrateNon-substrate0.8232
CYP450 3A4 substrateNon-substrate0.5837
CYP450 1A2 substrateInhibitor0.7718
CYP450 2C9 substrateInhibitor0.6881
CYP450 2D6 substrateNon-inhibitor0.8944
CYP450 2C19 substrateInhibitor0.5466
CYP450 3A4 substrateNon-inhibitor0.6103
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8731
Ames testNon AMES toxic0.6302
CarcinogenicityNon-carcinogens0.8404
BiodegradationNot ready biodegradable0.9701
Rat acute toxicity2.3908 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9815
hERG inhibition (predictor II)Non-inhibitor0.549
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0908 mg/mLALOGPS
logP2.52ALOGPS
logP2.68ChemAxon
logS-3.6ALOGPS
pKa (Strongest Acidic)9.55ChemAxon
pKa (Strongest Basic)2.2ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area84.73 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity101.28 m3·mol-1ChemAxon
Polarizability37.23 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. 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

Comments
comments powered by Disqus
Drug created on September 15, 2010 15:28 / Updated on September 16, 2013 18:08