NAV

D-Aspartic Acid

Identification

Generic Name
D-Aspartic Acid
DrugBank Accession Number
DB02655
Background

The D-isomer of aspartic acid. [PubChem]

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 133.1027
Monoisotopic: 133.037507717
Chemical Formula
C4H7NO4
Synonyms
Not Available
External IDs
  • NSC-97922
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UThermolysinNot AvailableGeobacillus stearothermophilus
UL-asparaginaseNot AvailableErwinia chrysanthemi
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
PathwayCategory
Aspartate MetabolismMetabolic
Canavan DiseaseDisease
HypoacetylaspartiaDisease
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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 aspartic acid and derivatives. These are compounds containing an aspartic acid or a derivative thereof resulting from reaction of aspartic acid 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
Aspartic acid and derivatives
Alternative Parents
D-alpha-amino acids / Fatty acids and conjugates / Dicarboxylic acids and derivatives / Amino acids / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Alpha-amino acid / Amine / Amino acid / Aspartic acid or derivatives / Carbonyl group / Carboxylic acid / D-alpha-amino acid / Dicarboxylic acid or derivatives / Fatty acid
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
D-alpha-amino acid, aspartic acid (CHEBI:17364) / Other amino acids (C00402)
Affected organisms
Not Available

Chemical Identifiers

UNII
4SR0Q8YD1X
CAS number
1783-96-6
InChI Key
CKLJMWTZIZZHCS-UWTATZPHSA-N
InChI
InChI=1S/C4H7NO4/c5-2(4(8)9)1-3(6)7/h2H,1,5H2,(H,6,7)(H,8,9)/t2-/m1/s1
IUPAC Name
(2R)-2-aminobutanedioic acid
SMILES
N[C@H](CC(O)=O)C(O)=O

References

Synthesis Reference

David P. Pantaleone, Ian G. Fotheringham, Jennifer L. Ton, "Process and composition for preparing D-aspartic acid." U.S. Patent US5834259, issued November 10, 1998.

US5834259
General References
Not Available
Human Metabolome Database
HMDB0006483
KEGG Compound
C00402
PubChem Compound
83887
PubChem Substance
46504502
ChemSpider
75697
BindingDB
31174
ChEBI
17364
ChEMBL
CHEMBL29757
ZINC
ZINC000000895218
PDBe Ligand
DAS
PDB Entries
1an1 / 1bfw / 1c4b / 1hg1 / 1ks7 / 1zea / 2kql / 2q33 / 2r5b / 2r5d …
show 82 more

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount
0Unknown StatusTreatmentBrain Injury1

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 Solubility142.0 mg/mLALOGPS
logP-3.5ALOGPS
logP-3.5Chemaxon
logS0.03ALOGPS
pKa (Strongest Acidic)1.7Chemaxon
pKa (Strongest Basic)9.61Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area100.62 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity26.53 m3·mol-1Chemaxon
Polarizability11.35 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.5825
Blood Brain Barrier-0.6594
Caco-2 permeable-0.8271
P-glycoprotein substrateNon-substrate0.7668
P-glycoprotein inhibitor INon-inhibitor0.9714
P-glycoprotein inhibitor IINon-inhibitor0.9916
Renal organic cation transporterNon-inhibitor0.9672
CYP450 2C9 substrateNon-substrate0.856
CYP450 2D6 substrateNon-substrate0.8541
CYP450 3A4 substrateNon-substrate0.7916
CYP450 1A2 substrateNon-inhibitor0.9605
CYP450 2C9 inhibitorNon-inhibitor0.9657
CYP450 2D6 inhibitorNon-inhibitor0.9547
CYP450 2C19 inhibitorNon-inhibitor0.973
CYP450 3A4 inhibitorNon-inhibitor0.9372
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity1.0
Ames testNon AMES toxic0.9133
CarcinogenicityNon-carcinogens0.8906
BiodegradationReady biodegradable0.9088
Rat acute toxicity1.1037 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9849
hERG inhibition (predictor II)Non-inhibitor0.9795
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-MSsplash10-000f-9100000000-b7db3377089f4c95001b
MS/MS Spectrum - Quattro_QQQ 10V, PositiveLC-MS/MSsplash10-00lr-3900000000-162904f2efeb4d9ec1b9
MS/MS Spectrum - Quattro_QQQ 25V, PositiveLC-MS/MSsplash10-0079-9200000000-c986d1c1f93cfaaad024
MS/MS Spectrum - Quattro_QQQ 40V, PositiveLC-MS/MSsplash10-00di-9000000000-a72e46d76472d24bc1c9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dr-9100000000-fa28f4a113b838497c46
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-9200000000-749c19bd3927fd31470a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dr-9000000000-29b723a7a722ee24bbc1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dl-9000000000-35bc81a0214d77330921
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kf-9000000000-973ed402645bb2bddaef
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-2c1f2f3c48d258730f96
1H NMR Spectrum1D NMRNot Applicable
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-124.0661882
predicted
DarkChem Lite v0.1.0
[M-H]-123.6440882
predicted
DarkChem Lite v0.1.0
[M-H]-124.4407882
predicted
DarkChem Lite v0.1.0
[M-H]-122.6352882
predicted
DarkChem Lite v0.1.0
[M-H]-118.564865
predicted
DeepCCS 1.0 (2019)
[M+H]+123.9228882
predicted
DarkChem Lite v0.1.0
[M+H]+124.3528882
predicted
DarkChem Lite v0.1.0
[M+H]+124.8291882
predicted
DarkChem Lite v0.1.0
[M+H]+123.8849882
predicted
DarkChem Lite v0.1.0
[M+H]+122.151985
predicted
DeepCCS 1.0 (2019)
[M+Na]+123.2696882
predicted
DarkChem Lite v0.1.0
[M+Na]+123.6029882
predicted
DarkChem Lite v0.1.0
[M+Na]+124.1554882
predicted
DarkChem Lite v0.1.0
[M+Na]+123.0263882
predicted
DarkChem Lite v0.1.0
[M+Na]+130.88316
predicted
DeepCCS 1.0 (2019)

Targets

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insights and accelerate drug research.
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Details1. Thermolysin
Kind
Protein
Organism
Geobacillus stearothermophilus
Pharmacological action
Unknown
General Function
Metalloendopeptidase activity
Specific Function
Extracellular zinc metalloprotease.
Gene Name
nprS
Uniprot ID
P43133
Uniprot Name
Thermolysin
Molecular Weight
60616.22 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]
Details2. L-asparaginase
Kind
Protein
Organism
Erwinia chrysanthemi
Pharmacological action
Unknown
General Function
Asparaginase activity
Specific Function
Not Available
Gene Name
ansB
Uniprot ID
P06608
Uniprot Name
L-asparaginase
Molecular Weight
37574.855 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]

Drug created at June 13, 2005 13:24 / Updated at August 01, 2020 13:44