N-(2-Acetamido)Iminodiacetic Acid
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Explore a selection of our essential drug information below, or:
Overview
- DrugBank ID
- DB02810
- Type
- Small Molecule
- Clinical Trials
- Phase 0
- 0
- Phase 1
- 0
- Phase 2
- 0
- Phase 3
- 0
- Phase 4
- 0
- Mechanism of Action
Identification
- Generic Name
- N-(2-Acetamido)Iminodiacetic Acid
- DrugBank Accession Number
- DB02810
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 190.154
Monoisotopic: 190.05897144 - Chemical Formula
- C6H10N2O5
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism APeptide deformylase inhibitorStaphylococcus aureus UPeptide deformylase Not Available Pseudomonas 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PDB Entries
- 1ix1 / 4bvn / 4gz7 / 5a8e / 5hwe / 5hxu / 5hxz / 5svk / 5sw1 / 5wjh … show 15 more
Clinical Trials
- Clinical Trials
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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
Property Value Source Water Solubility 49.1 mg/mL ALOGPS logP -1.6 ALOGPS logP -4.8 Chemaxon logS -0.59 ALOGPS pKa (Strongest Acidic) 2.32 Chemaxon pKa (Strongest Basic) 7.13 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 120.93 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 40.06 m3·mol-1 Chemaxon Polarizability 16.65 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption - 0.713 Blood Brain Barrier + 0.7321 Caco-2 permeable - 0.5269 P-glycoprotein substrate Non-substrate 0.5142 P-glycoprotein inhibitor I Non-inhibitor 0.9565 P-glycoprotein inhibitor II Non-inhibitor 0.9865 Renal organic cation transporter Non-inhibitor 0.9299 CYP450 2C9 substrate Non-substrate 0.8778 CYP450 2D6 substrate Non-substrate 0.8101 CYP450 3A4 substrate Non-substrate 0.718 CYP450 1A2 substrate Non-inhibitor 0.9524 CYP450 2C9 inhibitor Non-inhibitor 0.9571 CYP450 2D6 inhibitor Non-inhibitor 0.9425 CYP450 2C19 inhibitor Non-inhibitor 0.9227 CYP450 3A4 inhibitor Non-inhibitor 0.9708 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9927 Ames test Non AMES toxic 0.8938 Carcinogenicity Non-carcinogens 0.7434 Biodegradation Not ready biodegradable 0.8272 Rat acute toxicity 1.8333 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9929 hERG inhibition (predictor II) Non-inhibitor 0.9761
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0007-9800000000-5e6941de5c4f1a4b9f16 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-006x-0900000000-9a3ae7e421c4a11aff89 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-a638308dcf7956584929 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-007o-5900000000-8b17c7a754bb0edf4565 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000f-7900000000-38e7cd3ef00afe156dca Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-d6ecd9ebb486f6d31361 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-9da5b46e237392e4b8e8 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 138.993438 predictedDarkChem Lite v0.1.0 [M-H]- 133.17723 predictedDeepCCS 1.0 (2019) [M+H]+ 138.651838 predictedDarkChem Lite v0.1.0 [M+H]+ 137.00648 predictedDeepCCS 1.0 (2019) [M+Na]+ 138.353538 predictedDarkChem Lite v0.1.0 [M+Na]+ 146.36665 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsPeptide deformylase
- Kind
- Protein
- Organism
- Staphylococcus aureus
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General 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 activity but the enzyme has broad specificity at other positions (By similarity).
- Specific Function
- metal ion binding
- Gene Name
- def
- Uniprot ID
- P68826
- Uniprot Name
- Peptide deformylase
- Molecular Weight
- 20558.39 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
2. DetailsPeptide deformylase
- Kind
- Protein
- Organism
- Pseudomonas aeruginosa (strain ATCC 15692 / PAO1 / 1C / PRS 101 / LMG 12228)
- Pharmacological action
- Unknown
- General 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 activity but the enzyme has broad specificity at other positions.
- Specific Function
- metal ion binding
- Gene Name
- def
- Uniprot ID
- Q9I7A8
- Uniprot Name
- Peptide deformylase
- Molecular Weight
- 19364.995 Da
References
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22