D-Asparagine
Identification
- Name
- D-Asparagine
- Accession Number
- DB03943
- Description
A non-essential amino acid that is involved in the metabolic control of cell functions in nerve and brain tissue. It is biosynthesized from ASPARTIC ACID and AMMONIA by asparagine synthetase. (From Concise Encyclopedia Biochemistry and Molecular Biology, 3rd ed)
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for D-Asparagine (DB03943)
- Weight
- Average: 132.1179
Monoisotopic: 132.053492132 - Chemical Formula
- C4H8N2O3
- Synonyms
- Not Available
Pharmacology
Accelerate your drug discovery research with the industry’s only fully connected ADMET dataset, ideal for:Accelerate your drug discovery research with our fully connected ADMET dataset- Indication
- Not Available
- Contraindications & Blackbox Warnings
Contraindications & Blackbox WarningsWith our commercial data, access important information on dangerous risks, contraindications, and adverse effects.Our Blackbox Warnings cover Risks, Contraindications, and Adverse Effects- Pharmacodynamics
- Not Available
- Mechanism of action
- Not Available
- 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
Reduce medical errorsand improve treatment outcomes with our comprehensive & structured data on drug adverse effects.Reduce medical errors & improve treatment outcomes with our adverse effects data- Toxicity
- Not Available
- Affected organisms
- 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 asparagine and derivatives. These are compounds containing asparagine or a derivative thereof resulting from reaction of asparagine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- Asparagine and derivatives
- Alternative Parents
- D-alpha-amino acids / Fatty amides / Fatty acids and conjugates / Primary carboxylic acid amides / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines show 2 more
- Substituents
- Aliphatic acyclic compound / Alpha-amino acid / Amine / Amino acid / Asparagine or derivatives / Carbonyl group / Carboxamide group / Carboxylic acid / D-alpha-amino acid / Fatty acid show 13 more
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- D-alpha-amino acid, asparagine (CHEBI:28159) / Other amino acids (C01905)
Chemical Identifiers
- UNII
- T6QV1010K6
- CAS number
- 2058-58-4
- InChI Key
- DCXYFEDJOCDNAF-UWTATZPHSA-N
- InChI
- InChI=1S/C4H8N2O3/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H2,6,7)(H,8,9)/t2-/m1/s1
- IUPAC Name
- (2R)-2-amino-3-carbamoylpropanoic acid
- SMILES
- N[C@H](CC(N)=O)C(O)=O
References
- Synthesis Reference
Hans Iding, "Process for the preparation of D-asparagine derivatives." U.S. Patent US20010049127, issued December 06, 2001.
US20010049127- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0033780
- KEGG Compound
- C01905
- PubChem Compound
- 439600
- PubChem Substance
- 46507204
- ChemSpider
- 388679
- ChEBI
- 74337
- ChEMBL
- CHEMBL1232369
- ZINC
- ZINC000001529313
- PDBe Ligand
- DSG
- PDB Entries
- 1t5m / 1t5n / 1xt7 / 2igz / 2ih0 / 2jue / 2kql / 2lbz / 2q33 / 2rqo … show 59 more
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 168.0 mg/mL ALOGPS logP -3.4 ALOGPS logP -4.3 ChemAxon logS 0.1 ALOGPS pKa (Strongest Acidic) 2 ChemAxon pKa (Strongest Basic) 8.43 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 3 ChemAxon Polar Surface Area 106.41 Å2 ChemAxon Rotatable Bond Count 3 ChemAxon Refractivity 28.35 m3·mol-1 ChemAxon Polarizability 11.77 Å3 ChemAxon Number of Rings 0 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 + 0.5517 Blood Brain Barrier + 0.8465 Caco-2 permeable - 0.8457 P-glycoprotein substrate Non-substrate 0.8088 P-glycoprotein inhibitor I Non-inhibitor 0.9513 P-glycoprotein inhibitor II Non-inhibitor 0.9935 Renal organic cation transporter Non-inhibitor 0.9753 CYP450 2C9 substrate Non-substrate 0.8403 CYP450 2D6 substrate Non-substrate 0.8337 CYP450 3A4 substrate Non-substrate 0.7705 CYP450 1A2 substrate Non-inhibitor 0.9617 CYP450 2C9 inhibitor Non-inhibitor 0.9717 CYP450 2D6 inhibitor Non-inhibitor 0.9669 CYP450 2C19 inhibitor Non-inhibitor 0.9763 CYP450 3A4 inhibitor Non-inhibitor 0.9079 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9922 Ames test Non AMES toxic 0.6386 Carcinogenicity Non-carcinogens 0.8619 Biodegradation Ready biodegradable 0.8549 Rat acute toxicity 1.4003 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9979 hERG inhibition (predictor II) Non-inhibitor 0.9786
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available 13C NMR Spectrum 1D NMR Not Applicable
Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52