2-Amino-3-(3-Hydroxy-7,8-Dihydro-6h-Cyclohepta[D]-4-Isoxazolyl)Propionic Acid
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Identification
- Generic Name
- 2-Amino-3-(3-Hydroxy-7,8-Dihydro-6h-Cyclohepta[D]-4-Isoxazolyl)Propionic Acid
- DrugBank Accession Number
- DB04152
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 238.2399
Monoisotopic: 238.095356946 - Chemical Formula
- C11H14N2O4
- 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
- Isoxazoles / Heteroaromatic compounds / Lactams / Amino acids / Oxacyclic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organic oxides show 3 more
- Substituents
- Amine / Amino acid / Aromatic heteropolycyclic compound / Azacycle / Azole / Carbonyl group / Carboxylic acid / Heteroaromatic compound / Hydrocarbon derivative / Isoxazole show 13 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- HJEPOXZLPHUVFE-ZETCQYMHSA-N
- InChI
- InChI=1S/C11H14N2O4/c12-7(11(15)16)5-6-3-1-2-4-8-9(6)10(14)13-17-8/h3,7H,1-2,4-5,12H2,(H,13,14)(H,15,16)/t7-/m0/s1
- IUPAC Name
- (2S)-2-amino-3-{3-oxo-2H,3H,6H,7H,8H-cyclohepta[d][1,2]oxazol-4-yl}propanoic acid
- SMILES
- N[C@@H](CC1=CCCCC2=C1C(=O)NO2)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 5288598
- PubChem Substance
- 46507460
- ChemSpider
- 4450727
- BindingDB
- 50126764
- ChEMBL
- CHEMBL28472
- ZINC
- ZINC000013494065
- PDBe Ligand
- IBC
- PDB Entries
- 1wvj / 2wky
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 4.36 mg/mL ALOGPS logP -1.8 ALOGPS logP -2.6 Chemaxon logS -1.7 ALOGPS pKa (Strongest Acidic) 2.05 Chemaxon pKa (Strongest Basic) 9.48 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 101.65 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 60.59 m3·mol-1 Chemaxon Polarizability 23.33 Å3 Chemaxon Number of Rings 2 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 + 0.7526 Blood Brain Barrier + 0.7234 Caco-2 permeable - 0.695 P-glycoprotein substrate Substrate 0.5513 P-glycoprotein inhibitor I Non-inhibitor 0.969 P-glycoprotein inhibitor II Non-inhibitor 0.9958 Renal organic cation transporter Non-inhibitor 0.9331 CYP450 2C9 substrate Non-substrate 0.9204 CYP450 2D6 substrate Non-substrate 0.8064 CYP450 3A4 substrate Non-substrate 0.5117 CYP450 1A2 substrate Non-inhibitor 0.6718 CYP450 2C9 inhibitor Non-inhibitor 0.7744 CYP450 2D6 inhibitor Non-inhibitor 0.8548 CYP450 2C19 inhibitor Non-inhibitor 0.6935 CYP450 3A4 inhibitor Non-inhibitor 0.7866 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9204 Ames test Non AMES toxic 0.5491 Carcinogenicity Non-carcinogens 0.9278 Biodegradation Not ready biodegradable 0.8085 Rat acute toxicity 2.5530 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9685 hERG inhibition (predictor II) Non-inhibitor 0.829
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0006-3930000000-72ab843a97741628ae75 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-009f-0890000000-82d93958f387485a79f8 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-004i-0920000000-70cc147fbd70c3f2e901 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0390000000-fdc063be54b4feb9e0f3 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03mj-1910000000-4afa25f9052e3caafbbb Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-1900000000-3aaef44d0d62815b25f4 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-1900000000-0483afa7844059c2c0cc 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]- 152.53076 predictedDeepCCS 1.0 (2019) [M+H]+ 154.92632 predictedDeepCCS 1.0 (2019) [M+Na]+ 160.96053 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