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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
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: 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
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
  • 4-halobenzoic acid or derivatives
  • M-sulfanylbenzoic acid or derivatives
  • Aminobenzoic acid or derivatives
  • Benzoic acid or derivatives
  • Benzamide
  • Substituted aniline
  • Thiophenol ether
  • Benzoyl
  • Halobenzene
  • Fluorobenzene
  • Aniline
  • Benzenoid
  • Primary aromatic amine
  • N-substituted imidazole
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl fluoride
  • Heteroaromatic compound
  • Vinylogous amide
  • Thiazole
  • Imidazole
  • Azole
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Sulfenyl compound
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Organofluoride
  • Organohalogen 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+0.6549
Blood Brain Barrier+0.8994
Caco-2 permeable-0.5084
P-glycoprotein substrateNon-substrate0.7741
P-glycoprotein inhibitor INon-inhibitor0.7713
P-glycoprotein inhibitor IINon-inhibitor0.791
Renal organic cation transporterNon-inhibitor0.8544
CYP450 2C9 substrateNon-substrate0.819
CYP450 2D6 substrateNon-substrate0.8502
CYP450 3A4 substrateNon-substrate0.6581
CYP450 1A2 substrateInhibitor0.9162
CYP450 2C9 substrateInhibitor0.7991
CYP450 2D6 substrateNon-inhibitor0.8595
CYP450 2C19 substrateInhibitor0.6923
CYP450 3A4 substrateInhibitor0.5697
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8978
Ames testNon AMES toxic0.5552
CarcinogenicityNon-carcinogens0.8754
BiodegradationNot ready biodegradable0.9962
Rat acute toxicity2.5754 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9943
hERG inhibition (predictor II)Inhibitor0.5618
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0998 mg/mLALOGPS
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 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 15:29 / Updated on September 16, 2013 18:08