2-Amino-3-(5-Tert-Butyl-3-(Phosphonomethoxy)-4-Isoxazolyl)Propionic Acid
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Identification
- Generic Name
- 2-Amino-3-(5-Tert-Butyl-3-(Phosphonomethoxy)-4-Isoxazolyl)Propionic Acid
- DrugBank Accession Number
- DB02347
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 322.2515
Monoisotopic: 322.092987484 - Chemical Formula
- C11H19N2O7P
- 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 / Organic phosphonic acids / Isoxazoles / Heteroaromatic compounds / Amino acids / Oxacyclic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds show 5 more
- Substituents
- Amine / Amino acid / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Azole / Carbonyl group / Carboxylic acid / Heteroaromatic compound / Hydrocarbon derivative 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
- AGSOOCUNMTYPSE-ZETCQYMHSA-N
- InChI
- InChI=1S/C11H19N2O7P/c1-11(2,3)8-6(4-7(12)10(14)15)9(13-20-8)19-5-21(16,17)18/h7H,4-5,12H2,1-3H3,(H,14,15)(H2,16,17,18)/t7-/m0/s1
- IUPAC Name
- (2S)-2-amino-3-[5-tert-butyl-3-(phosphonomethoxy)-1,2-oxazol-4-yl]propanoic acid
- SMILES
- CC(C)(C)C1=C(C[C@H](N)C(O)=O)C(OCP(O)(O)=O)=NO1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447249
- PubChem Substance
- 46507382
- ChemSpider
- 394397
- BindingDB
- 50304093
- ChEMBL
- CHEMBL594840
- ZINC
- ZINC000002047684
- PDBe Ligand
- AT1
- PDB Entries
- 1n0t / 1vso
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 0.657 mg/mL ALOGPS logP -0.87 ALOGPS logP -1.1 Chemaxon logS -2.7 ALOGPS pKa (Strongest Acidic) 1.27 Chemaxon pKa (Strongest Basic) 9.15 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 156.11 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 72.46 m3·mol-1 Chemaxon Polarizability 29.49 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 - 0.5778 Blood Brain Barrier - 0.8205 Caco-2 permeable - 0.6646 P-glycoprotein substrate Non-substrate 0.5997 P-glycoprotein inhibitor I Non-inhibitor 0.8452 P-glycoprotein inhibitor II Non-inhibitor 0.9852 Renal organic cation transporter Non-inhibitor 0.963 CYP450 2C9 substrate Non-substrate 0.9036 CYP450 2D6 substrate Non-substrate 0.8094 CYP450 3A4 substrate Substrate 0.5405 CYP450 1A2 substrate Non-inhibitor 0.9046 CYP450 2C9 inhibitor Non-inhibitor 0.9071 CYP450 2D6 inhibitor Non-inhibitor 0.9231 CYP450 2C19 inhibitor Non-inhibitor 0.9025 CYP450 3A4 inhibitor Non-inhibitor 0.8308 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9499 Ames test Non AMES toxic 0.5862 Carcinogenicity Non-carcinogens 0.7936 Biodegradation Not ready biodegradable 0.9572 Rat acute toxicity 2.7015 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9913 hERG inhibition (predictor II) Non-inhibitor 0.9157
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0f9x-9541000000-c8630a34e070078ec77e Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0019000000-bcbd8468e967f5e4349d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0009000000-cd5e79efeb971836935a Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-9020000000-f5d14286cf07f3004a4f Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-05i0-6839000000-1db40744f8cf856f8d4a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9120000000-6e35fe02f9a4187e3ecc Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0znc-4910000000-9d40106030d500a15218 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]- 164.76422 predictedDeepCCS 1.0 (2019) [M+H]+ 167.12224 predictedDeepCCS 1.0 (2019) [M+Na]+ 174.22948 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 July 02, 2020 13:15