2-(methylamino)-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide
Star0
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 2-(methylamino)-N-(4-methyl-1,3-thiazol-2-yl)-5-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]benzamide
- DrugBank Accession Number
- DB08118
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 360.457
Monoisotopic: 360.082700544 - Chemical Formula
- C15H16N6OS2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
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 / M-sulfanylbenzoic acids and derivatives / Anthranilamides / Thiophenol ethers / Phenylalkylamines / Aniline and substituted anilines / Benzoyl derivatives / 2,4-disubstituted thiazoles / Secondary alkylarylamines / Vinylogous amides show 10 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 26 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
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 25229552
- PubChem Substance
- 99444589
- ChemSpider
- 23336229
- BindingDB
- 50248535
- ChEMBL
- CHEMBL490961
- ZINC
- ZINC000039277809
- PDBe Ligand
- LOI
- PDB Entries
- 3goi
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data
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 0.0908 mg/mL ALOGPS logP 2.52 ALOGPS logP 2.68 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 11.46 Chemaxon pKa (Strongest Basic) 2.12 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 84.73 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 101.28 m3·mol-1 Chemaxon Polarizability 37.23 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 + 0.8063 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 inhibitor Inhibitor 0.6881 CYP450 2D6 inhibitor Non-inhibitor 0.8944 CYP450 2C19 inhibitor Inhibitor 0.5466 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-01ot-0095000000-4bbda1fdd99b7f84a44c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4u-0049000000-840d21d3f8e6fbfe8e7e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01qd-0059000000-65404e78325368f1d4ef Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-074i-2395000000-3a8cefb27b65f7bd4154 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0kai-3925000000-3ed632b27e8142aefb52 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0zmj-9586000000-227d8835b234f3811dd9 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]- 173.81528 predictedDeepCCS 1.0 (2019) [M+H]+ 176.17328 predictedDeepCCS 1.0 (2019) [M+Na]+ 182.94139 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
1. DetailsHexokinase-4
- 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 21:28 / Updated at June 12, 2020 16:52