N-(2-Acetamido)Iminodiacetic Acid

Identification

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Name
N-(2-Acetamido)Iminodiacetic Acid
Accession Number
DB02810  (EXPT02170)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
5C4R3O704E
CAS number
26239-55-4
Weight
Average: 190.154
Monoisotopic: 190.05897144
Chemical Formula
C6H10N2O5
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

Pharmacology

Indication
Not Available
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
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
117765
PubChem Substance
46505907
ChemSpider
105243
ChEBI
43960
HET
MHA
PDB Entries
1ix1 / 4bvn / 4gz7 / 5a8e / 5hwe / 5hxu / 5hxz / 5svk / 5sw1 / 5wjh
show 8 more

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 Solubility49.1 mg/mLALOGPS
logP-1.6ALOGPS
logP-3.9ChemAxon
logS-0.59ALOGPS
pKa (Strongest Acidic)2.31ChemAxon
pKa (Strongest Basic)5.96ChemAxon
Physiological Charge-2ChemAxon
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-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 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
Alpha-amino acid / Dicarboxylic acid or derivatives / Tertiary amine / Tertiary aliphatic amine / Amino acid / Carboximidic acid / Carboximidic acid derivative / Carboxylic acid / Organooxygen compound / Organonitrogen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
ADA, dicarboxylic acid, tricarboxylic acid amide (CHEBI:43960)

Targets

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. [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 June 04, 2019 05:39