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Identification
Name2-AMINO-4-FLUORO-5-[(1-METHYL-1H-IMIDAZOL-2-YL)SULFANYL]-N-(1,3-THIAZOL-2-YL)BENZAMIDE
Accession NumberDB08210
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 349.406
Monoisotopic: 349.046729616
Chemical FormulaC14H12FN5OS2
InChI KeyYUCYMQBDBXVNCE-UHFFFAOYSA-N
InChI
InChI=1S/C14H12FN5OS2/c1-20-4-2-18-14(20)23-11-6-8(10(16)7-9(11)15)12(21)19-13-17-3-5-22-13/h2-7H,16H2,1H3,(H,17,19,21)
IUPAC Name
2-amino-4-fluoro-5-[(1-methyl-1H-imidazol-2-yl)sulfanyl]-N-(1,3-thiazol-2-yl)benzamide
SMILES
CN1C=CN=C1SC1=CC(C(=O)NC2=NC=CS2)=C(N)C=C1F
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; Fluorobenzenes; Aminothiazoles; N-substituted Imidazoles; Aryl Fluorides; Primary Aromatic Amines; Secondary Carboxylic Acid Amides; Polyamines; Carboxylic Acids; Thioethers; Enolates; Organofluorides
Substituentsbenzoyl; fluorobenzene; aniline; aryl halide; primary aromatic amine; aryl fluoride; 1,3-thiazolamine; n-substituted imidazole; azole; imidazole; thiazole; secondary carboxylic acid amide; carboxamide group; carboxylic acid derivative; enolate; thioether; polyamine; carboxylic acid; organohalogen; amine; primary amine; organofluoride; organonitrogen compound
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 + 0.6549
Blood Brain Barrier + 0.8994
Caco-2 permeable - 0.5084
P-glycoprotein substrate Non-substrate 0.7741
P-glycoprotein inhibitor I Non-inhibitor 0.7713
P-glycoprotein inhibitor II Non-inhibitor 0.791
Renal organic cation transporter Non-inhibitor 0.8544
CYP450 2C9 substrate Non-substrate 0.819
CYP450 2D6 substrate Non-substrate 0.8502
CYP450 3A4 substrate Non-substrate 0.6581
CYP450 1A2 substrate Inhibitor 0.9162
CYP450 2C9 substrate Inhibitor 0.7991
CYP450 2D6 substrate Non-inhibitor 0.8595
CYP450 2C19 substrate Inhibitor 0.6923
CYP450 3A4 substrate Inhibitor 0.5697
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8978
Ames test Non AMES toxic 0.5552
Carcinogenicity Non-carcinogens 0.8754
Biodegradation Not ready biodegradable 0.9962
Rat acute toxicity 2.5754 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9943
hERG inhibition (predictor II) Inhibitor 0.5618
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0998ALOGPS
logP2.36ALOGPS
logP3.35ChemAxon
logS-3.5ALOGPS
pKa (Strongest Acidic)9.59ChemAxon
pKa (Strongest Basic)4.94ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area85.83 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity91.2 m3·mol-1ChemAxon
Polarizability34.13 Å3ChemAxon
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 Compound449003
PubChem Substance99444681
ChemSpider395641
HETMRK
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 15:29 / Updated on September 16, 2013 18:08