NAV

N-(2-Acetamido)Iminodiacetic Acid

Identification

Generic Name
N-(2-Acetamido)Iminodiacetic Acid
DrugBank Accession Number
DB02810
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 190.154
Monoisotopic: 190.05897144
Chemical Formula
C6H10N2O5
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
UPeptide deformylaseNot AvailablePseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as alpha amino acids. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon).
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acids
Alternative Parents
Dicarboxylic acids and derivatives / Trialkylamines / Amino acids / Carboxylic acids / Carboximidic acids / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Alpha-amino acid / Amine / Amino acid / Carbonyl group / Carboximidic acid / Carboximidic acid derivative / Carboxylic acid / Dicarboxylic acid or derivatives / Hydrocarbon derivative
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
ADA, dicarboxylic acid, tricarboxylic acid amide (CHEBI:43960)
Affected organisms
Not Available

Chemical Identifiers

UNII
5C4R3O704E
CAS number
26239-55-4
InChI Key
QZTKDVCDBIDYMD-UHFFFAOYSA-N
InChI
InChI=1S/C6H10N2O5/c7-4(9)1-8(2-5(10)11)3-6(12)13/h1-3H2,(H2,7,9)(H,10,11)(H,12,13)
IUPAC Name
2-[(carbamoylmethyl)(carboxymethyl)amino]acetic acid
SMILES
NC(=O)CN(CC(O)=O)CC(O)=O

References

General References
Not Available
PubChem Compound
117765
PubChem Substance
46505907
ChemSpider
105243
ChEBI
43960
ZINC
ZINC000002545127
PDBe Ligand
MHA
PDB Entries
1ix1 / 4bvn / 4gz7 / 5a8e / 5hwe / 5hxu / 5hxz / 5svk / 5sw1 / 5wjh …
show 15 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 Solubility49.1 mg/mLALOGPS
logP-1.6ALOGPS
logP-4.8Chemaxon
logS-0.59ALOGPS
pKa (Strongest Acidic)2.32Chemaxon
pKa (Strongest Basic)7.13Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area120.93 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity40.06 m3·mol-1Chemaxon
Polarizability16.65 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.713
Blood Brain Barrier+0.7321
Caco-2 permeable-0.5269
P-glycoprotein substrateNon-substrate0.5142
P-glycoprotein inhibitor INon-inhibitor0.9565
P-glycoprotein inhibitor IINon-inhibitor0.9865
Renal organic cation transporterNon-inhibitor0.9299
CYP450 2C9 substrateNon-substrate0.8778
CYP450 2D6 substrateNon-substrate0.8101
CYP450 3A4 substrateNon-substrate0.718
CYP450 1A2 substrateNon-inhibitor0.9524
CYP450 2C9 inhibitorNon-inhibitor0.9571
CYP450 2D6 inhibitorNon-inhibitor0.9425
CYP450 2C19 inhibitorNon-inhibitor0.9227
CYP450 3A4 inhibitorNon-inhibitor0.9708
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9927
Ames testNon AMES toxic0.8938
CarcinogenicityNon-carcinogens0.7434
BiodegradationNot ready biodegradable0.8272
Rat acute toxicity1.8333 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9929
hERG inhibition (predictor II)Non-inhibitor0.9761
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-MSsplash10-0007-9800000000-5e6941de5c4f1a4b9f16
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-006x-0900000000-9a3ae7e421c4a11aff89
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0900000000-a638308dcf7956584929
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-007o-5900000000-8b17c7a754bb0edf4565
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000f-7900000000-38e7cd3ef00afe156dca
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-d6ecd9ebb486f6d31361
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-9da5b46e237392e4b8e8
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]-138.993438
predicted
DarkChem Lite v0.1.0
[M-H]-133.17723
predicted
DeepCCS 1.0 (2019)
[M+H]+138.651838
predicted
DarkChem Lite v0.1.0
[M+H]+137.00648
predicted
DeepCCS 1.0 (2019)
[M+Na]+138.353538
predicted
DarkChem Lite v0.1.0
[M+Na]+146.36665
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Peptide deformylase
Kind
Protein
Organism
Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
Pharmacological action
Unknown
General Function
Peptide deformylase activity
Specific Function
Removes the formyl group from the N-terminal Met of newly synthesized proteins. Requires at least a dipeptide for an efficient rate of reaction. N-terminal L-methionine is a prerequisite for activi...
Gene Name
def
Uniprot ID
Q9I7A8
Uniprot Name
Peptide deformylase
Molecular Weight
19364.995 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