NAV

Acetylamino-Acetic Acid

Identification

Generic Name
Acetylamino-Acetic Acid
DrugBank Accession Number
DB02713
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 117.1033
Monoisotopic: 117.042593095
Chemical Formula
C4H7NO3
Synonyms
Not Available
External IDs
  • NSC-7605
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGlycine oxidaseNot AvailableBacillus subtilis (strain 168)
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
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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-acyl-alpha amino acids. These are compounds containing an alpha amino acid which bears an acyl group at its terminal nitrogen atom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
N-acyl-alpha amino acids
Alternative Parents
Propargyl-type 1,3-dipolar organic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Carboximidic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Carbonyl group / Carboximidic acid / Carboximidic acid derivative / Carboxylic acid / Hydrocarbon derivative / Monocarboxylic acid or derivatives / N-acyl-alpha-amino acid / Organic 1,3-dipolar compound / Organic nitrogen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
N-acylglycine, N-acetyl-amino acid (CHEBI:40410)
Affected organisms
Not Available

Chemical Identifiers

UNII
U2UT4677KR
CAS number
543-24-8
InChI Key
OKJIRPAQVSHGFK-UHFFFAOYSA-N
InChI
InChI=1S/C4H7NO3/c1-3(6)5-2-4(7)8/h2H2,1H3,(H,5,6)(H,7,8)
IUPAC Name
2-acetamidoacetic acid
SMILES
CC(=O)NCC(O)=O

References

General References
Not Available
Human Metabolome Database
HMDB0000532
PubChem Compound
10972
PubChem Substance
46504798
ChemSpider
10507
BindingDB
82197
ChEBI
40410
ChEMBL
CHEMBL289004
ZINC
ZINC000001683660
PDBe Ligand
AAC
PDB Entries
1ng3 / 1qd8 / 5az8 / 7f36 / 7o7y / 7o7z / 7o80 / 7o81 / 7veg / 7zjw …
show 3 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
PropertyValueSource
melting point (°C)206 °CPhysProp
water solubility2.63E+004 mg/L (at 15 °C)YALKOWSKY,SH & DANNENFELSER,RM (1992)
Predicted Properties
PropertyValueSource
Water Solubility51.3 mg/mLALOGPS
logP-0.89ALOGPS
logP-1.3Chemaxon
logS-0.36ALOGPS
pKa (Strongest Acidic)3.77Chemaxon
pKa (Strongest Basic)-2Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area66.4 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity25.45 m3·mol-1Chemaxon
Polarizability10.69 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9176
Blood Brain Barrier+0.952
Caco-2 permeable-0.7185
P-glycoprotein substrateNon-substrate0.6817
P-glycoprotein inhibitor INon-inhibitor0.9509
P-glycoprotein inhibitor IINon-inhibitor0.9899
Renal organic cation transporterNon-inhibitor0.9657
CYP450 2C9 substrateNon-substrate0.7702
CYP450 2D6 substrateNon-substrate0.8261
CYP450 3A4 substrateNon-substrate0.7554
CYP450 1A2 substrateNon-inhibitor0.937
CYP450 2C9 inhibitorNon-inhibitor0.956
CYP450 2D6 inhibitorNon-inhibitor0.9646
CYP450 2C19 inhibitorNon-inhibitor0.9359
CYP450 3A4 inhibitorNon-inhibitor0.9826
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9937
Ames testNon AMES toxic0.9367
CarcinogenicityNon-carcinogens0.8101
BiodegradationReady biodegradable0.8583
Rat acute toxicity1.2836 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9936
hERG inhibition (predictor II)Non-inhibitor0.9805
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
GC-MS Spectrum - GC-MS (1 TMS)GC-MSsplash10-0ff1-0900000000-7f59efc7318abb307de5
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0006-9000000000-6e94aa462921d578bd62
GC-MS Spectrum - EI-BGC-MSsplash10-008c-9000000000-c8db9b668b0e8c255556
GC-MS Spectrum - GC-MSGC-MSsplash10-0ff1-0900000000-7f59efc7318abb307de5
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-004i-9000000000-e0f8be2f6c11bf3ffb19
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-0006-9000000000-b3dd5f7718c7ca2f137a
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)LC-MS/MSsplash10-0006-9000000000-7b4e818e7fb8f7ad37fe
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , NegativeLC-MS/MSsplash10-00di-9300000000-fa29c9711fbb33529360
LC-MS/MS Spectrum - LC-ESI-QTOF , negativeLC-MS/MSsplash10-00di-9300000000-fa29c9711fbb33529360
MS/MS Spectrum - , negativeLC-MS/MSsplash10-01b9-7900000000-1477d110314b9fcbf541
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-037846d9aec053261adf
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-b9c4733893f16f9d970b
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00e9-9000000000-119520dc933f8b5d78c6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-cc5c46728766f2b0f9f8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zfr-9000000000-e87c4bdae9e34a66db6b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-9000000000-37a5e5144452f66db769
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]-120.1771969
predicted
DarkChem Lite v0.1.0
[M-H]-120.0928969
predicted
DarkChem Lite v0.1.0
[M-H]-120.1921969
predicted
DarkChem Lite v0.1.0
[M-H]-120.0903969
predicted
DarkChem Lite v0.1.0
[M-H]-121.76099
predicted
DeepCCS 1.0 (2019)
[M+H]+120.6700969
predicted
DarkChem Lite v0.1.0
[M+H]+120.7881969
predicted
DarkChem Lite v0.1.0
[M+H]+120.7249969
predicted
DarkChem Lite v0.1.0
[M+H]+120.5776969
predicted
DarkChem Lite v0.1.0
[M+H]+124.57675
predicted
DeepCCS 1.0 (2019)
[M+Na]+120.1386969
predicted
DarkChem Lite v0.1.0
[M+Na]+120.3552969
predicted
DarkChem Lite v0.1.0
[M+Na]+120.1386969
predicted
DarkChem Lite v0.1.0
[M+Na]+120.2621969
predicted
DarkChem Lite v0.1.0
[M+Na]+133.12524
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Glycine oxidase
Kind
Protein
Organism
Bacillus subtilis (strain 168)
Pharmacological action
Unknown
General Function
Glycine oxidase activity
Specific Function
Catalyzes the FAD-dependent oxidative deamination of various amines and D-amino acids to yield the corresponding alpha-keto acids, ammonia/amine, and hydrogen peroxide. Oxidizes sarcosine (N-methyl...
Gene Name
thiO
Uniprot ID
O31616
Uniprot Name
Glycine oxidase
Molecular Weight
40936.53 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 13:45