NAV

(S)-DES-ME-AMPA

Identification

Generic Name
(S)-DES-ME-AMPA
DrugBank Accession Number
DB01664
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 172.1387
Monoisotopic: 172.048406754
Chemical Formula
C6H8N2O4
Synonyms
  • (S)-2-amino-3-(3-hydroxy-isoxazol-4-yl)propionic acid
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGlutamate receptor 2Not AvailableHumans
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 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 / Isoxazoles / Heteroaromatic compounds / Lactams / Amino acids / Oxacyclic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds
show 4 more
Substituents
Amine / Amino acid / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Azole / Carbonyl group / Carboxylic acid / Heteroaromatic compound / Hydrocarbon derivative
show 14 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ZKLGQYGPVBFAQQ-BYPYZUCNSA-N
InChI
InChI=1S/C6H8N2O4/c7-4(6(10)11)1-3-2-12-8-5(3)9/h2,4H,1,7H2,(H,8,9)(H,10,11)/t4-/m0/s1
IUPAC Name
(2S)-2-amino-3-(3-oxo-2,3-dihydro-1,2-oxazol-4-yl)propanoic acid
SMILES
N[C@@H](CC1=CONC1=O)C(O)=O

References

General References
Not Available
PubChem Compound
447195
PubChem Substance
46508987
ChemSpider
394357
PDBe Ligand
SHI
PDB Entries
1mqd / 1ms7

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility48.9 mg/mLALOGPS
logP-2.8ALOGPS
logP-3.6Chemaxon
logS-0.55ALOGPS
pKa (Strongest Acidic)1.77Chemaxon
pKa (Strongest Basic)9.36Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area101.65 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity37.45 m3·mol-1Chemaxon
Polarizability15.01 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6099
Blood Brain Barrier+0.7249
Caco-2 permeable-0.7504
P-glycoprotein substrateNon-substrate0.7225
P-glycoprotein inhibitor INon-inhibitor0.9859
P-glycoprotein inhibitor IINon-inhibitor1.0
Renal organic cation transporterNon-inhibitor0.966
CYP450 2C9 substrateNon-substrate0.891
CYP450 2D6 substrateNon-substrate0.8317
CYP450 3A4 substrateNon-substrate0.6636
CYP450 1A2 substrateNon-inhibitor0.9323
CYP450 2C9 inhibitorNon-inhibitor0.787
CYP450 2D6 inhibitorNon-inhibitor0.7956
CYP450 2C19 inhibitorNon-inhibitor0.756
CYP450 3A4 inhibitorNon-inhibitor0.8818
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9893
Ames testNon AMES toxic0.5848
CarcinogenicityNon-carcinogens0.8998
BiodegradationNot ready biodegradable0.7956
Rat acute toxicity2.3612 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9958
hERG inhibition (predictor II)Non-inhibitor0.9572
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-MSsplash10-004i-9500000000-09ad6a7371f1a5240cb7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01t9-0900000000-97b909d879d8f2838641
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9400000000-25fcf250837d7c5579ca
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-3900000000-98a7f4ebf48dfe56726e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-8900000000-e6340e1db5af10aeec6a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9200000000-21192cefe25f45d0ada8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-e4258dc3de463ae90176
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-136.2039
predicted
DeepCCS 1.0 (2019)
[M+H]+139.76193
predicted
DeepCCS 1.0 (2019)
[M+Na]+149.05685
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Glutamate 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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  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. [Article]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:51