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
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- 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
- 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 0.118 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
- 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 enclosing the viral positive strand RNA genome (By similarity). Capsid protein VP1 mainly forms the vertices of the capsid. Capsid protein VP1 interacts with host ICAM1 to provide virion attachment to target host cells (PubMed:10562537). This attachment induces virion internalization (By similarity). Tyrosine kinases are probably involved in the entry process. After binding to its receptor, the capsid undergoes conformational changes (By similarity). Capsid protein VP1 N-terminus (that contains an amphipathic alpha-helix) and capsid protein VP4 are externalized (Probable). Together, they shape a pore in the host membrane through which viral genome is translocated to host cell cytoplasm (PubMed:28696310). After genome has been released, the channel shrinks.
- Specific Function
- ATP binding
- 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