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Identification
Name2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide
Accession NumberDB07358
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 346.431
Monoisotopic: 346.06705048
Chemical FormulaC14H14N6OS2
InChI KeyInChIKey=JEBOJMQHVUEKBE-UHFFFAOYSA-N
InChI
InChI=1S/C14H14N6OS2/c1-8-6-22-13(17-8)18-12(21)10-5-9(3-4-11(10)15)23-14-19-16-7-20(14)2/h3-7H,15H2,1-2H3,(H,17,18,21)
IUPAC Name
2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide
SMILES
CN1C=NN=C1SC1=CC=C(N)C(=C1)C(=O)NC1=NC(C)=CS1
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassBenzoic Acid and Derivatives
Direct parentm-Sulfanylbenzoic Acids and Derivatives
Alternative parentsBenzamides; Benzoyl Derivatives; Anilines; 2,4-disubstituted Thiazoles; Aminothiazoles; Primary Aromatic Amines; Triazoles; Secondary Carboxylic Acid Amides; Carboxylic Acids; Polyamines; Thioethers; Enolates
Substituentsbenzoyl; aniline; 2,4-disubstituted 1,3-thiazole; primary aromatic amine; 1,3-thiazolamine; thiazole; azole; 1,2,4-triazole; carboxamide group; secondary carboxylic acid amide; polyamine; thioether; enolate; carboxylic acid; carboxylic acid derivative; primary amine; organonitrogen compound; amine
Classification descriptionThis compound belongs to the m-sulfanylbenzoic acids and derivatives. These are benzoic acids (or derivatives) which bear a sulfanyl group (R-SH) attached to the benzene ring at positions 1 and 3, respectively.
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 + 0.8439
Blood Brain Barrier + 0.8981
Caco-2 permeable + 0.5467
P-glycoprotein substrate Non-substrate 0.7934
P-glycoprotein inhibitor I Non-inhibitor 0.8265
P-glycoprotein inhibitor II Non-inhibitor 0.8353
Renal organic cation transporter Non-inhibitor 0.8709
CYP450 2C9 substrate Non-substrate 0.85
CYP450 2D6 substrate Non-substrate 0.8544
CYP450 3A4 substrate Non-substrate 0.6414
CYP450 1A2 substrate Inhibitor 0.7538
CYP450 2C9 substrate Inhibitor 0.5336
CYP450 2D6 substrate Non-inhibitor 0.901
CYP450 2C19 substrate Non-inhibitor 0.5302
CYP450 3A4 substrate Non-inhibitor 0.8285
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7384
Ames test Non AMES toxic 0.5617
Carcinogenicity Non-carcinogens 0.86
Biodegradation Not ready biodegradable 0.9692
Rat acute toxicity 2.3482 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9902
hERG inhibition (predictor II) Non-inhibitor 0.6151
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.72e-01 g/lALOGPS
logP2.1ALOGPS
logP2.38ChemAxon
logS-3.3ALOGPS
pKa (strongest acidic)9.57ChemAxon
pKa (strongest basic)1.98ChemAxon
physiological charge0ChemAxon
hydrogen acceptor count5ChemAxon
hydrogen donor count2ChemAxon
polar surface area98.72ChemAxon
rotatable bond count4ChemAxon
refractivity95.79ChemAxon
polarizability35.06ChemAxon
number of rings3ChemAxon
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 Compound9819610
PubChem Substance99443829
ChemSpider7995359
HETAJB
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

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
Drug created on September 15, 2010 15:20 / Updated on September 16, 2013 18:06