2-(6-HYDROXY-1,3-BENZOTHIAZOL-2-YL)-1,3-THIAZOL-4(5H)-ONE
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Identification
- Generic Name
- 2-(6-HYDROXY-1,3-BENZOTHIAZOL-2-YL)-1,3-THIAZOL-4(5H)-ONE
- DrugBank Accession Number
- DB08326
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 250.297
Monoisotopic: 249.987068826 - Chemical Formula
- C10H6N2O2S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ULong-chain-fatty-acid--CoA ligase ACSBG1 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 benzothiazoles. These are organic compounds containing a benzene fused to a thiazole ring (a five-membered ring with four carbon atoms, one nitrogen atom and one sulfur atom).
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Benzothiazoles
- Sub Class
- Not Available
- Direct Parent
- Benzothiazoles
- Alternative Parents
- 1-hydroxy-2-unsubstituted benzenoids / Thiazolines / Thiazoles / Heteroaromatic compounds / N-acylimines / Propargyl-type 1,3-dipolar organic compounds / Carboxylic acids and derivatives / Azacyclic compounds / Organopnictogen compounds / Organic oxides show 2 more
- Substituents
- 1,3-benzothiazole / 1-hydroxy-2-unsubstituted benzenoid / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Carbonyl group / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative show 11 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Photinus luciferin (CHEBI:16792)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 8T3Z7X2Y9G
- CAS number
- Not Available
- InChI Key
- JJVOROULKOMTKG-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H6N2O2S2/c13-5-1-2-6-7(3-5)16-10(11-6)9-12-8(14)4-15-9/h1-3,13H,4H2
- IUPAC Name
- 2-(6-hydroxy-1,3-benzothiazol-2-yl)-4,5-dihydro-1,3-thiazol-4-one
- SMILES
- OC1=CC2=C(C=C1)N=C(S2)C1=NC(=O)CS1
References
- General References
- Not Available
- External Links
- PDB Entries
- 2d1r
Clinical Trials
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 0.0913 mg/mL ALOGPS logP 1.96 ALOGPS logP 1.68 Chemaxon logS -3.4 ALOGPS pKa (Strongest Acidic) 6.21 Chemaxon pKa (Strongest Basic) 1 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 62.55 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 61.92 m3·mol-1 Chemaxon Polarizability 24.28 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 + 0.9939 Blood Brain Barrier + 0.9606 Caco-2 permeable - 0.5655 P-glycoprotein substrate Non-substrate 0.7327 P-glycoprotein inhibitor I Non-inhibitor 0.9589 P-glycoprotein inhibitor II Non-inhibitor 0.9869 Renal organic cation transporter Non-inhibitor 0.6793 CYP450 2C9 substrate Non-substrate 0.7893 CYP450 2D6 substrate Non-substrate 0.7665 CYP450 3A4 substrate Substrate 0.511 CYP450 1A2 substrate Inhibitor 0.8397 CYP450 2C9 inhibitor Non-inhibitor 0.663 CYP450 2D6 inhibitor Non-inhibitor 0.8801 CYP450 2C19 inhibitor Non-inhibitor 0.5651 CYP450 3A4 inhibitor Non-inhibitor 0.7928 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6173 Ames test Non AMES toxic 0.7491 Carcinogenicity Non-carcinogens 0.8524 Biodegradation Not ready biodegradable 0.9608 Rat acute toxicity 2.1664 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9968 hERG inhibition (predictor II) Non-inhibitor 0.9473
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-052b-3790000000-fb84bb5a836a6c71973e Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-38188a301ef60393fe8c Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-23e7a4daf57a0be581cc Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0090000000-e54e1da3acc49c451ba9 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-006t-0690000000-2258ff342d22473fafd1 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-4690000000-7452c96be582fff0f63b Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-006t-0900000000-9d71ab8c7ea04a16e7fa 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]- 147.536 predictedDeepCCS 1.0 (2019) [M+H]+ 149.93156 predictedDeepCCS 1.0 (2019) [M+Na]+ 155.86037 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsLong-chain-fatty-acid--CoA ligase ACSBG1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Very long-chain fatty acid-coa ligase activity
- Specific Function
- Mediates activation of long-chain fatty acids for both synthesis of cellular lipids, and degradation via beta-oxidation. Able to activate long-chain fatty acids. Also able to activate very long-cha...
- Gene Name
- ACSBG1
- Uniprot ID
- Q96GR2
- Uniprot Name
- Long-chain-fatty-acid--CoA ligase ACSBG1
- Molecular Weight
- 81289.605 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 21:30 / Updated at June 12, 2020 16:52