THIO-ATPA

Identification

Name
THIO-ATPA
Accession Number
DB04798
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 244.311
Monoisotopic: 244.088163078
Chemical Formula
C10H16N2O3S
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][[email protected]]([NH3+])(CC1=C(SN=C1[O-])C(C)(C)C)C(O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGlutamate receptor 2Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
5289517
PubChem Substance
46508906
ChemSpider
4451469
BindingDB
50126761
ChEMBL
CHEMBL29024
HET
U1K
PDB Entries
2aix

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility0.0394 mg/mLALOGPS
logP-0.01ALOGPS
logP-0.25ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)2.29ChemAxon
pKa (Strongest Basic)8.96ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area100.89 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity83.64 m3·mol-1ChemAxon
Polarizability24.44 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9287
Blood Brain Barrier+0.6486
Caco-2 permeable-0.6403
P-glycoprotein substrateSubstrate0.5252
P-glycoprotein inhibitor INon-inhibitor0.9702
P-glycoprotein inhibitor IINon-inhibitor0.9943
Renal organic cation transporterNon-inhibitor0.9615
CYP450 2C9 substrateNon-substrate0.7293
CYP450 2D6 substrateNon-substrate0.804
CYP450 3A4 substrateNon-substrate0.5307
CYP450 1A2 substrateNon-inhibitor0.7888
CYP450 2C9 inhibitorNon-inhibitor0.7465
CYP450 2D6 inhibitorNon-inhibitor0.8433
CYP450 2C19 inhibitorNon-inhibitor0.6908
CYP450 3A4 inhibitorNon-inhibitor0.7617
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8751
Ames testNon AMES toxic0.7644
CarcinogenicityNon-carcinogens0.882
BiodegradationNot ready biodegradable0.9861
Rat acute toxicity2.5619 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9985
hERG inhibition (predictor II)Non-inhibitor0.9342
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
L-alpha-amino acid / Aralkylamine / Azole / Thiazole / Heteroaromatic compound / Amino acid / Carboxylic acid / Monocarboxylic acid or derivatives / Organoheterocyclic compound / Azacycle
show 13 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
ammonium betaine, 1,2-thiazole (CHEBI:46205)

Targets

Kind
Protein
Organism
Human
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
  1. 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. [PubMed:10592235]

Drug created on September 11, 2007 11:49 / Updated on December 01, 2017 15:32