(S)-ATPA

Identification

Name
(S)-ATPA
Accession Number
DB03319  (EXPT00882)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
  • (S)-2-Amino-3-(3-Hydroxy-5-Tert-Butyl-Isoxazol-4-Yl)Propionic Acid
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 227.2371
Monoisotopic: 227.103181978
Chemical Formula
C10H15N2O4
InChI Key
PIXJURSCCVBKRF-LURJTMIESA-M
InChI
InChI=1S/C10H16N2O4/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)/p-1/t6-/m0/s1
IUPAC Name
4-[(2S)-2-amino-2-carboxyethyl]-5-tert-butyl-1,2-oxazol-3-olate
SMILES
[H][[email protected]](N)(CC1=C(ON=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
131704239
PubChem Substance
46506972
ChemSpider
4450178
HET
CE2
PDB Entries
1nnk / 1nnp

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 Solubility4.29 mg/mLALOGPS
logP-1ALOGPS
logP-1.1ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)1.98ChemAxon
pKa (Strongest Basic)8.89ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area112.41 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity67.95 m3·mol-1ChemAxon
Polarizability22.33 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9312
Blood Brain Barrier+0.778
Caco-2 permeable-0.5673
P-glycoprotein substrateNon-substrate0.695
P-glycoprotein inhibitor INon-inhibitor0.9065
P-glycoprotein inhibitor IINon-inhibitor0.9081
Renal organic cation transporterNon-inhibitor0.9528
CYP450 2C9 substrateNon-substrate0.8573
CYP450 2D6 substrateNon-substrate0.8219
CYP450 3A4 substrateSubstrate0.5876
CYP450 1A2 substrateNon-inhibitor0.8399
CYP450 2C9 inhibitorNon-inhibitor0.8572
CYP450 2D6 inhibitorNon-inhibitor0.7807
CYP450 2C19 inhibitorNon-inhibitor0.8349
CYP450 3A4 inhibitorNon-inhibitor0.9375
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6798
Ames testNon AMES toxic0.6243
CarcinogenicityNon-carcinogens0.7846
BiodegradationNot ready biodegradable0.8796
Rat acute toxicity2.5937 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9961
hERG inhibition (predictor II)Non-inhibitor0.965
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 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 / Quaternary ammonium salts / Heteroaromatic compounds / Isoxazoles / Amino acids / Carboxylic acid salts / Carboxylic acids / Oxacyclic compounds / Azacyclic compounds / Monocarboxylic acids and derivatives
show 6 more
Substituents
L-alpha-amino acid / Aralkylamine / Azole / Isoxazole / Quaternary ammonium salt / Heteroaromatic compound / Amino acid / Carboxylic acid salt / Oxacycle / Carboxylic acid
show 16 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

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. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. 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 June 13, 2005 07:24 / Updated on December 01, 2017 15:11