(Carboxyhydroxyamino)Ethanoic Acid

Identification

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Name
(Carboxyhydroxyamino)Ethanoic Acid
Accession Number
DB02954  (EXPT01687)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 135.0755
Monoisotopic: 135.016772275
Chemical Formula
C3H5NO5
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
4633094
PubChem Substance
46505870
ChemSpider
3823471

Clinical Trials

Clinical Trials
Not Available

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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
N-hydroxyl-alpha-amino acid / Carbonic acid derivative / Monocarboxylic acid or derivatives / Carboxylic acid / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available

Targets

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. [PubMed:17139284]
  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. [PubMed:17016423]
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. [PubMed:17139284]
  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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on August 02, 2019 07:11