(2S)-2-Ammonio-3-[5-(2-methyl-2-propanyl)-3-oxido-1,2-oxazol-4-yl]propanoate
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Identification
- Generic Name
- (2S)-2-Ammonio-3-[5-(2-methyl-2-propanyl)-3-oxido-1,2-oxazol-4-yl]propanoate
- DrugBank Accession Number
- DB03319
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 227.2371
Monoisotopic: 227.103181978 - Chemical Formula
- C10H15N2O4
- 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
- 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 / 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
- Amine / Amino acid / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Azole / Carbonyl group / Carboxylic acid / Carboxylic acid salt / Heteroaromatic compound show 16 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
- 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][C@](N)(CC1=C(ON=C1[O-])C(C)(C)C)C(O)=O
References
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 4.29 mg/mL ALOGPS logP -1 ALOGPS logP -1.1 Chemaxon logS -1.8 ALOGPS pKa (Strongest Acidic) 1.98 Chemaxon pKa (Strongest Basic) 7.73 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 112.41 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 67.95 m3·mol-1 Chemaxon Polarizability 22.33 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9312 Blood Brain Barrier + 0.778 Caco-2 permeable - 0.5673 P-glycoprotein substrate Non-substrate 0.695 P-glycoprotein inhibitor I Non-inhibitor 0.9065 P-glycoprotein inhibitor II Non-inhibitor 0.9081 Renal organic cation transporter Non-inhibitor 0.9528 CYP450 2C9 substrate Non-substrate 0.8573 CYP450 2D6 substrate Non-substrate 0.8219 CYP450 3A4 substrate Substrate 0.5876 CYP450 1A2 substrate Non-inhibitor 0.8399 CYP450 2C9 inhibitor Non-inhibitor 0.8572 CYP450 2D6 inhibitor Non-inhibitor 0.7807 CYP450 2C19 inhibitor Non-inhibitor 0.8349 CYP450 3A4 inhibitor Non-inhibitor 0.9375 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6798 Ames test Non AMES toxic 0.6243 Carcinogenicity Non-carcinogens 0.7846 Biodegradation Not ready biodegradable 0.8796 Rat acute toxicity 2.5937 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9961 hERG inhibition (predictor II) Non-inhibitor 0.965
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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]- 149.54536 predictedDeepCCS 1.0 (2019) [M+H]+ 151.94092 predictedDeepCCS 1.0 (2019) [M+Na]+ 157.85344 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
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- 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 16:52