NAV

(Carboxyhydroxyamino)Ethanoic Acid

Identification

Generic Name
(Carboxyhydroxyamino)Ethanoic Acid
DrugBank Accession Number
DB02954
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 135.0755
Monoisotopic: 135.016772275
Chemical Formula
C3H5NO5
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
UAdenylosuccinate synthetaseNot AvailableEscherichia coli (strain K12)
UAdenylosuccinate synthetaseNot AvailableShigella flexneri
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 n-hydroxyl-alpha-amino acids. These are alpha amino acids that carry a hydroxyl group at the N-terminal.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
N-hydroxyl-alpha-amino acids
Alternative Parents
Organic carbonic acids and derivatives / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Carbonic acid derivative / Carbonyl group / Carboxylic acid / Hydrocarbon derivative / Monocarboxylic acid or derivatives / N-hydroxyl-alpha-amino acid / Organic nitrogen compound / Organic oxide / Organic oxygen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
LJSQPIOQKDFEKE-UHFFFAOYSA-N
InChI
InChI=1S/C3H5NO5/c5-2(6)1-4(9)3(7)8/h9H,1H2,(H,5,6)(H,7,8)
IUPAC Name
2-[carboxy(hydroxy)amino]acetic acid
SMILES
ON(CC(O)=O)C(O)=O

References

General References
Not Available
PubChem Compound
4633094
PubChem Substance
46505870
ChemSpider
3823471
ZINC
ZINC000033821350

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 Solubility22.6 mg/mLALOGPS
logP-0.66ALOGPS
logP-0.86Chemaxon
logS-0.78ALOGPS
pKa (Strongest Acidic)2.48Chemaxon
pKa (Strongest Basic)-6Chemaxon
Physiological Charge-2Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area98.07 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity24.07 m3·mol-1Chemaxon
Polarizability10.3 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.7329
Blood Brain Barrier+0.877
Caco-2 permeable-0.6641
P-glycoprotein substrateNon-substrate0.8339
P-glycoprotein inhibitor INon-inhibitor0.9206
P-glycoprotein inhibitor IINon-inhibitor0.9576
Renal organic cation transporterNon-inhibitor0.9784
CYP450 2C9 substrateNon-substrate0.8325
CYP450 2D6 substrateNon-substrate0.8338
CYP450 3A4 substrateNon-substrate0.6481
CYP450 1A2 substrateNon-inhibitor0.834
CYP450 2C9 inhibitorNon-inhibitor0.8975
CYP450 2D6 inhibitorNon-inhibitor0.8947
CYP450 2C19 inhibitorNon-inhibitor0.8524
CYP450 3A4 inhibitorNon-inhibitor0.9011
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9912
Ames testNon AMES toxic0.5703
CarcinogenicityNon-carcinogens0.7799
BiodegradationNot ready biodegradable0.875
Rat acute toxicity2.1108 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9886
hERG inhibition (predictor II)Non-inhibitor0.9537
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-MSsplash10-0006-9000000000-4be8f6e0f61887affd13
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0007-9000000000-91f19d1b0dcf9e5728a8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00dj-9000000000-f441f87f76de395dfed7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-d381a3b183b1500c240f
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-9000000000-20d4945b560ad8977769
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-e78c5234418f1f0d023f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-006x-9000000000-1c6832a0490639065038
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]-117.9894
predicted
DeepCCS 1.0 (2019)
[M+H]+120.79176
predicted
DeepCCS 1.0 (2019)
[M+Na]+129.16405
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Adenylosuccinate synthetase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Magnesium ion binding
Specific Function
Plays an important role in the de novo pathway of purine nucleotide biosynthesis. Catalyzes the first committed step in the biosynthesis of AMP from IMP.
Gene Name
purA
Uniprot ID
P0A7D4
Uniprot Name
Adenylosuccinate synthetase
Molecular Weight
47344.585 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. Adenylosuccinate synthetase
Kind
Protein
Organism
Shigella flexneri
Pharmacological action
Unknown
General Function
Magnesium ion binding
Specific Function
Plays an important role in the de novo pathway of purine nucleotide biosynthesis. Catalyzes the first committed step in the biosynthesis of AMP from IMP.
Gene Name
purA
Uniprot ID
Q83P33
Uniprot Name
Adenylosuccinate synthetase
Molecular Weight
47314.555 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