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Identification
- Generic Name
- 2-AMINO-4-FLUORO-5-[(1-METHYL-1H-IMIDAZOL-2-YL)SULFANYL]-N-(1,3-THIAZOL-2-YL)BENZAMIDE
- DrugBank Accession Number
- DB08210
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-AMINO-4-FLUORO-5-[(1-METHYL-1H-IMIDAZOL-2-YL)SULFANYL]-N-(1,3-THIAZOL-2-YL)BENZAMIDE (DB08210)
- Weight
- Average: 349.406
Monoisotopic: 349.046729616 - Chemical Formula
- C14H12FN5OS2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UHexokinase-4 Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
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Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This 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.
- Kingdom
- Organic compounds
- Super Class
- Organosulfur compounds
- Class
- Thioethers
- Sub Class
- Aryl thioethers
- Direct Parent
- Diarylthioethers
- Alternative Parents
- 4-halobenzoic acids and derivatives / Aminobenzoic acids and derivatives / Anthranilamides / M-sulfanylbenzoic acids and derivatives / Thiophenol ethers / Aniline and substituted anilines / Benzoyl derivatives / Fluorobenzenes / Aryl fluorides / N-substituted imidazoles show 13 more
- Substituents
- 4-halobenzoic acid or derivatives / Amine / Amino acid or derivatives / Aminobenzoic acid or derivatives / Aniline or substituted anilines / Anthranilamide / Aromatic heteromonocyclic compound / Aryl fluoride / Aryl halide / Azacycle show 32 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- organofluorine compound, imidazoles, 1,3-thiazole, benzamides (CHEBI:44132)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- YUCYMQBDBXVNCE-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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 449003
- PubChem Substance
- 99444681
- ChemSpider
- 395641
- BindingDB
- 34071
- ChEMBL
- CHEMBL608393
- ZINC
- ZINC000005893340
- PDBe Ligand
- MRK
- PDB Entries
- 1v4s / 3f9m / 3id8
Clinical Trials
- Clinical Trials
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Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0998 mg/mL ALOGPS logP 2.36 ALOGPS logP 3.35 Chemaxon logS -3.5 ALOGPS pKa (Strongest Acidic) 10.76 Chemaxon pKa (Strongest Basic) 4.71 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 85.83 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 91.2 m3·mol-1 Chemaxon Polarizability 34.13 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - 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 inhibitor Inhibitor 0.7991 CYP450 2D6 inhibitor Non-inhibitor 0.8595 CYP450 2C19 inhibitor Inhibitor 0.6923 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0pwc-9321000000-241d318f48bbc8b390b9 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0093000000-0a8d12897892254a87dc Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0029000000-196fab27163cff51f933 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03fs-0294000000-6274cb4d22e240c0aef6 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0029000000-905c8b42e9d1a329d7d4 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00ls-4960000000-231509acd6b0a61986bf Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03xr-2292000000-59e1dcfbebfefecc5de1 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 165.18242 predictedDeepCCS 1.0 (2019) [M+H]+ 167.54042 predictedDeepCCS 1.0 (2019) [M+Na]+ 173.63356 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Catalyzes the phosphorylation of hexose, such as D-glucose, D-fructose and D-mannose, to hexose 6-phosphate (D-glucose 6-phosphate, D-fructose 6-phosphate and D-mannose 6-phosphate, respectively) (PubMed:11916951, PubMed:15277402, PubMed:17082186, PubMed:18322640, PubMed:19146401, PubMed:25015100, PubMed:7742312, PubMed:8325892). Compared to other hexokinases, has a weak affinity for D-glucose, and is effective only when glucose is abundant (By similarity). Mainly expressed in pancreatic beta cells and the liver and constitutes a rate-limiting step in glucose metabolism in these tissues (PubMed:11916951, PubMed:15277402, PubMed:18322640, PubMed:25015100, PubMed:8325892). Since insulin secretion parallels glucose metabolism and the low glucose affinity of GCK ensures that it can change its enzymatic activity within the physiological range of glucose concentrations, GCK acts as a glucose sensor in the pancreatic beta cell (By similarity). In pancreas, plays an important role in modulating insulin secretion (By similarity). In liver, helps to facilitate the uptake and conversion of glucose by acting as an insulin-sensitive determinant of hepatic glucose usage (By similarity). Required to provide D-glucose 6-phosphate for the synthesis of glycogen (PubMed:8878425). Mediates the initial step of glycolysis by catalyzing phosphorylation of D-glucose to D-glucose 6-phosphate (PubMed:7742312)
- Specific Function
- ATP binding
- Gene Name
- GCK
- Uniprot ID
- P35557
- Uniprot Name
- Hexokinase-4
- Molecular Weight
- 52191.07 Da
References
- 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. [Article]
Drug created at September 15, 2010 21:29 / Updated at June 12, 2020 16:52