2-[4-(2H-1,4-BENZOTHIAZINE-3-YL)-PIPERAZINE-1-LY]-1,3-THIAZOLE-4-CARBOXYLIC ACID ETHYLESTER
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Identification
- Generic Name
- 2-[4-(2H-1,4-BENZOTHIAZINE-3-YL)-PIPERAZINE-1-LY]-1,3-THIAZOLE-4-CARBOXYLIC ACID ETHYLESTER
- DrugBank Accession Number
- DB08540
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 388.507
Monoisotopic: 388.102767284 - Chemical Formula
- C18H20N4O2S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGenome polyprotein Not Available HRV-14 - 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 n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Diazinanes
- Sub Class
- Piperazines
- Direct Parent
- N-arylpiperazines
- Alternative Parents
- Benzothiazines / Thiazolecarboxylic acids and derivatives / Dialkylarylamines / 2,4-disubstituted thiazoles / Alkylarylthioethers / 1,4-thiazines / 2-amino-1,3-thiazoles / Benzenoids / Imidolactams / Heteroaromatic compounds show 9 more
- Substituents
- 1,3-thiazol-2-amine / 2,4-disubstituted 1,3-thiazole / Alkylarylthioether / Amidine / Aromatic heteropolycyclic compound / Aryl thioether / Azacycle / Azole / Benzenoid / Benzothiazine show 21 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- ethyl ester, N-arylpiperazine, 1,3-thiazole, benzothiazine (CHEBI:45585)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- AQJQFCRTSWIUCY-UHFFFAOYSA-N
- InChI
- InChI=1S/C18H20N4O2S2/c1-2-24-17(23)14-11-26-18(20-14)22-9-7-21(8-10-22)16-12-25-15-6-4-3-5-13(15)19-16/h3-6,11H,2,7-10,12H2,1H3
- IUPAC Name
- ethyl 2-[4-(2H-1,4-benzothiazin-3-yl)piperazin-1-yl]-1,3-thiazole-4-carboxylate
- SMILES
- CCOC(=O)C1=CSC(=N1)N1CCN(CC1)C1=NC2=CC=CC=C2SC1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5189
- PubChem Substance
- 99445011
- ChemSpider
- 5001
- ZINC
- ZINC000003874949
- PDBe Ligand
- SD8
- PDB Entries
- 1vrh
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 0.118 mg/mL ALOGPS logP 3.6 ALOGPS logP 3.27 Chemaxon logS -3.5 ALOGPS pKa (Strongest Basic) 5.55 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 58.03 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 107.38 m3·mol-1 Chemaxon Polarizability 41.96 Å3 Chemaxon Number of Rings 4 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 + 0.9967 Blood Brain Barrier + 0.9533 Caco-2 permeable - 0.5915 P-glycoprotein substrate Substrate 0.7562 P-glycoprotein inhibitor I Inhibitor 0.8679 P-glycoprotein inhibitor II Inhibitor 0.9561 Renal organic cation transporter Inhibitor 0.5702 CYP450 2C9 substrate Non-substrate 0.7317 CYP450 2D6 substrate Non-substrate 0.6856 CYP450 3A4 substrate Non-substrate 0.6016 CYP450 1A2 substrate Inhibitor 0.5824 CYP450 2C9 inhibitor Inhibitor 0.9038 CYP450 2D6 inhibitor Non-inhibitor 0.6993 CYP450 2C19 inhibitor Inhibitor 0.7725 CYP450 3A4 inhibitor Non-inhibitor 0.5475 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9475 Ames test Non AMES toxic 0.7039 Carcinogenicity Non-carcinogens 0.8972 Biodegradation Not ready biodegradable 0.9881 Rat acute toxicity 2.5237 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8101 hERG inhibition (predictor II) Inhibitor 0.6134
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0009000000-6ddffbcd90b96e01a8cd Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0009000000-5b60807d7b65cb2647e7 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001c-0049000000-e1ff3b7e32528a089866 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000l-0089000000-4d1ad7853d268ac5c130 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-08gl-2379000000-756f7801fa1135ae7ca2 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00lr-4496000000-50926bdf869885b51915 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]- 178.09683 predictedDeepCCS 1.0 (2019) [M+H]+ 180.53352 predictedDeepCCS 1.0 (2019) [M+Na]+ 187.84737 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGenome polyprotein
- Kind
- Protein
- Organism
- HRV-14
- Pharmacological action
- Unknown
- General Function
- Structural molecule activity
- Specific Function
- Capsid protein VP1: Forms an icosahedral capsid of pseudo T=3 symmetry with capsid proteins VP2 and VP3. The capsid is 300 Angstroms in diameter, composed of 60 copies of each capsid protein and en...
- Gene Name
- Not Available
- Uniprot ID
- P03303
- Uniprot Name
- Genome polyprotein
- Molecular Weight
- 242989.38 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 21:32 / Updated at June 12, 2020 16:52