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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
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 360.457
Monoisotopic: 360.082700544
Chemical FormulaC15H16N6OS2
InChI KeyInChIKey=XRJAKERBMMBUGR-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
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; 2,4-disubstituted Thiazoles; Aminothiazoles; Triazoles; Secondary Carboxylic Acid Amides; Secondary Amines; Carboxylic Acids; Polyamines; Thioethers; Enolates
Substituentsbenzoyl; 2,4-disubstituted 1,3-thiazole; 1,3-thiazolamine; azole; thiazole; 1,2,4-triazole; carboxamide group; secondary carboxylic acid amide; thioether; enolate; secondary amine; carboxylic acid derivative; carboxylic acid; polyamine; 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 + 0.8063
Blood Brain Barrier + 0.8879
Caco-2 permeable + 0.5588
P-glycoprotein substrate Non-substrate 0.7964
P-glycoprotein inhibitor I Non-inhibitor 0.6448
P-glycoprotein inhibitor II Non-inhibitor 0.5982
Renal organic cation transporter Non-inhibitor 0.8784
CYP450 2C9 substrate Non-substrate 0.7945
CYP450 2D6 substrate Non-substrate 0.8232
CYP450 3A4 substrate Non-substrate 0.5837
CYP450 1A2 substrate Inhibitor 0.7718
CYP450 2C9 substrate Inhibitor 0.6881
CYP450 2D6 substrate Non-inhibitor 0.8944
CYP450 2C19 substrate Inhibitor 0.5466
CYP450 3A4 substrate Non-inhibitor 0.6103
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8731
Ames test Non AMES toxic 0.6302
Carcinogenicity Non-carcinogens 0.8404
Biodegradation Not ready biodegradable 0.9701
Rat acute toxicity 2.3908 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9815
hERG inhibition (predictor II) Non-inhibitor 0.549
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility9.08e-02 g/lALOGPS
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 area84.73ChemAxon
rotatable bond count5ChemAxon
refractivity101.28ChemAxon
polarizability37.23ChemAxon
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 Compound25229552
PubChem Substance99444589
ChemSpider23336229
HETLOI
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 15:28 / Updated on September 16, 2013 18:08