NAV

Phosphoaspartate

Identification

Generic Name
Phosphoaspartate
DrugBank Accession Number
DB01857
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 213.0826
Monoisotopic: 213.003838127
Chemical Formula
C4H8NO7P
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UBeta-phosphoglucomutaseNot AvailableLactococcus lactis subsp. lactis (strain IL1403)
UNitrogen regulation protein NR(I)Not AvailableSalmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
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
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 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
L-alpha-amino acids / Acyl monophosphates / Fatty acids and conjugates / Dicarboxylic acids and derivatives / Carboxylic acid salts / Amino acids / Carboxylic acids / Organopnictogen compounds / Organic salts / Organic oxides
show 3 more
Substituents
Acyl monophosphate / Acyl phosphate / Aliphatic acyclic compound / Alpha-amino acid / Amine / Amino acid / Aspartic acid or derivatives / Carbonyl group / Carboxylic acid / Carboxylic acid salt
show 14 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
non-proteinogenic L-alpha-amino acid, L-aspartic acid derivative, aminoacyl phosphate (CHEBI:15836)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
IXZNKTPIYKDIGG-REOHCLBHSA-N
InChI
InChI=1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/t2-/m0/s1
IUPAC Name
(2S)-2-amino-4-oxo-4-(phosphonooxy)butanoic acid
SMILES
N[C@@H](CC(=O)OP(O)(O)=O)C(O)=O

References

General References
Not Available
KEGG Compound
C03082
PubChem Compound
152441
PubChem Substance
46506289
ChemSpider
134354
ChEBI
15836
PDBe Ligand
PHD
PDB Entries
1d5w / 1dc8 / 1k68 / 1lvh / 1nxt / 1qmp / 1zy2 / 2a9r / 2fpw / 2ybx …
show 47 more

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility13.2 mg/mLALOGPS
logP-1.9ALOGPS
logP-3.4Chemaxon
logS-1.2ALOGPS
pKa (Strongest Acidic)1.08Chemaxon
pKa (Strongest Basic)8.6Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area147.15 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity37.69 m3·mol-1Chemaxon
Polarizability16.08 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.963
Blood Brain Barrier+0.7557
Caco-2 permeable-0.7258
P-glycoprotein substrateNon-substrate0.7609
P-glycoprotein inhibitor INon-inhibitor0.9477
P-glycoprotein inhibitor IINon-inhibitor0.9927
Renal organic cation transporterNon-inhibitor0.9639
CYP450 2C9 substrateNon-substrate0.8156
CYP450 2D6 substrateNon-substrate0.8241
CYP450 3A4 substrateNon-substrate0.7158
CYP450 1A2 substrateNon-inhibitor0.8335
CYP450 2C9 inhibitorNon-inhibitor0.9294
CYP450 2D6 inhibitorNon-inhibitor0.9084
CYP450 2C19 inhibitorNon-inhibitor0.9016
CYP450 3A4 inhibitorNon-inhibitor0.8587
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9939
Ames testNon AMES toxic0.7557
CarcinogenicityNon-carcinogens0.8136
BiodegradationNot ready biodegradable0.5711
Rat acute toxicity1.8475 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9637
hERG inhibition (predictor II)Non-inhibitor0.9622
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-MSsplash10-0002-9100000000-a1228d9e19b509003dab
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01b9-9710000000-5a777035f2ad7583db59
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03fr-5090000000-4ac9b8a3a998bdabad6e
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9100000000-e22173a516f86918cf63
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-234347f5a2d82ce2fa1d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-455d394fad6c23f2fb80
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-c86b69052f0b68edfcc2
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-126.06777
predicted
DeepCCS 1.0 (2019)
[M+H]+128.41803
predicted
DeepCCS 1.0 (2019)
[M+Na]+135.8261
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Beta-phosphoglucomutase
Kind
Protein
Organism
Lactococcus lactis subsp. lactis (strain IL1403)
Pharmacological action
Unknown
General Function
Magnesium ion binding
Specific Function
Catalyzes the interconversion of D-glucose 1-phosphate (G1P) and D-glucose 6-phosphate (G6P), forming beta-D-glucose 1,6-(bis)phosphate (beta-G16P) as an intermediate. The beta-phosphoglucomutase (...
Gene Name
pgmB
Uniprot ID
P71447
Uniprot Name
Beta-phosphoglucomutase
Molecular Weight
24208.37 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. Nitrogen regulation protein NR(I)
Kind
Protein
Organism
Salmonella typhimurium (strain LT2 / SGSC1412 / ATCC 700720)
Pharmacological action
Unknown
General Function
Sequence-specific dna binding
Specific Function
Member of the two-component regulatory system NtrB/NtrC involved in the activation of nitrogen assimilatory genes such as GlnA. NtrC is phosphorylated by NtrB and interacts with sigma-54.
Gene Name
glnG
Uniprot ID
P41789
Uniprot Name
Nitrogen regulation protein NR(I)
Molecular Weight
52270.29 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 June 12, 2020 16:52