THIO-ATPA
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Identification
- Generic Name
- THIO-ATPA
- DrugBank Accession Number
- DB04798
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 244.311
Monoisotopic: 244.088163078 - Chemical Formula
- C10H16N2O3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGlutamate receptor 2 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- L-alpha-amino acids
- Alternative Parents
- Aralkylamines / Thiazoles / Heteroaromatic compounds / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organic zwitterions / Organic oxides show 3 more
- Substituents
- Amine / Amino acid / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Azole / Carbonyl group / Carboxylic acid / Heteroaromatic compound / Hydrocarbon derivative show 13 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- ammonium betaine, 1,2-thiazole (CHEBI:46205)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- FHWOAQCPEFTDOQ-LURJTMIESA-N
- InChI
- InChI=1S/C10H16N2O3S/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/t6-/m0/s1
- IUPAC Name
- 4-[(2S)-2-azaniumyl-2-carboxyethyl]-5-tert-butyl-1,2-thiazol-3-olate
- SMILES
- [H][C@]([NH3+])(CC1=C(SN=C1[O-])C(C)(C)C)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5289517
- PubChem Substance
- 46508906
- ChemSpider
- 4451469
- BindingDB
- 50126761
- ChEMBL
- CHEMBL29024
- ZINC
- ZINC000000008933
- PDBe Ligand
- U1K
- PDB Entries
- 2aix
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 0.0394 mg/mL ALOGPS logP -0.01 ALOGPS logP -0.25 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 2.29 Chemaxon pKa (Strongest Basic) 7.43 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 100.89 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 83.64 m3·mol-1 Chemaxon Polarizability 24.63 Å3 Chemaxon Number of Rings 1 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 + 0.9287 Blood Brain Barrier + 0.6486 Caco-2 permeable - 0.6403 P-glycoprotein substrate Substrate 0.5252 P-glycoprotein inhibitor I Non-inhibitor 0.9702 P-glycoprotein inhibitor II Non-inhibitor 0.9943 Renal organic cation transporter Non-inhibitor 0.9615 CYP450 2C9 substrate Non-substrate 0.7293 CYP450 2D6 substrate Non-substrate 0.804 CYP450 3A4 substrate Non-substrate 0.5307 CYP450 1A2 substrate Non-inhibitor 0.7888 CYP450 2C9 inhibitor Non-inhibitor 0.7465 CYP450 2D6 inhibitor Non-inhibitor 0.8433 CYP450 2C19 inhibitor Non-inhibitor 0.6908 CYP450 3A4 inhibitor Non-inhibitor 0.7617 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8751 Ames test Non AMES toxic 0.7644 Carcinogenicity Non-carcinogens 0.882 Biodegradation Not ready biodegradable 0.9861 Rat acute toxicity 2.5619 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9985 hERG inhibition (predictor II) Non-inhibitor 0.9342
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4m-8930000000-c64f3d702077a7414df3 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-8bb74bfd9345c5e15d58 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-2490000000-e265161f89feaaff25f3 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0940000000-645913525c68b4cd9de0 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-4910000000-a8a36888cdb1601d7050 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0k96-3910000000-77148a306c8d4f96d41e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0f6x-2900000000-2d65c3f3a8aa017cf65d 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]- 150.80821 predictedDeepCCS 1.0 (2019) [M+H]+ 153.20433 predictedDeepCCS 1.0 (2019) [M+Na]+ 159.1169 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGlutamate receptor 2
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Ionotropic glutamate receptor activity
- Specific Function
- Receptor for glutamate that functions as ligand-gated ion channel in the central nervous system and plays an important role in excitatory synaptic transmission. L-glutamate acts as an excitatory ne...
- Gene Name
- GRIA2
- Uniprot ID
- P42262
- Uniprot Name
- Glutamate receptor 2
- Molecular Weight
- 98820.32 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 11, 2007 17:49 / Updated at June 12, 2020 16:52