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Identification
- Generic Name
- 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide
- DrugBank Accession Number
- DB07358
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-amino-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide (DB07358)
- Weight
- Average: 346.431
Monoisotopic: 346.06705048 - Chemical Formula
- C14H14N6OS2
- 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
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
- Aminobenzoic acids and derivatives / Anthranilamides / M-sulfanylbenzoic acids and derivatives / Benzoyl derivatives / Aniline and substituted anilines / Thiophenol ethers / 2,4-disubstituted thiazoles / Heteroaromatic compounds / Triazoles / Vinylogous amides show 9 more
- Substituents
- 1,2,4-triazole / 2,4-disubstituted 1,3-thiazole / Amine / Amino acid or derivatives / Aminobenzoic acid or derivatives / Aniline or substituted anilines / Anthranilamide / Aromatic heteromonocyclic compound / Azacycle / Azole show 24 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9819610
- PubChem Substance
- 99443829
- ChemSpider
- 7995359
- BindingDB
- 50248442
- ChEMBL
- CHEMBL489514
- ZINC
- ZINC000003818195
- PDBe Ligand
- AJB
- PDB Entries
- 3fr0
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 0.172 mg/mL ALOGPS logP 2.1 ALOGPS logP 2.38 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 11.49 Chemaxon pKa (Strongest Basic) 1.84 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 98.72 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 95.79 m3·mol-1 Chemaxon Polarizability 35.06 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 + 0.8439 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 inhibitor Inhibitor 0.5336 CYP450 2D6 inhibitor Non-inhibitor 0.901 CYP450 2C19 inhibitor Non-inhibitor 0.5302 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-03e9-9862000000-40aa6c430aee1e427fa6 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001j-0095000000-16f9d9bb09911938253d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-006t-0059000000-418efc8f7265a02f88d5 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001j-0079000000-530a1fbe8267f4dcf9f4 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0091000000-53ac480044360d567fc9 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-6892000000-2fc2201375cc3d6b5bf7 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0090000000-3e7e00af7a4b0669b9e1 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]- 166.53653 predictedDeepCCS 1.0 (2019) [M+H]+ 168.89453 predictedDeepCCS 1.0 (2019) [M+Na]+ 175.16618 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 21:20 / Updated at June 12, 2020 16:52