Nitrilotriacetic acid
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Identification
- Generic Name
- Nitrilotriacetic acid
- DrugBank Accession Number
- DB03040
- Background
Nitrilotriacetic acid is a derivative of acetic acid, N(CH2COOH)3. It is a complexing (sequestering) agent that forms stable complexes with Zn2+. (From Miall's Dictionary of Chemistry, 5th ed.)
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 191.1388
Monoisotopic: 191.042987025 - Chemical Formula
- C6H9NO6
- Synonyms
- nitrilo-2,2',2''-triacetic acid
- Nitrilotriacetate
- Triglycine
- Triglycollamic acid
- α,α',α''-trimethylaminetricarboxylic acid
- External IDs
- CHEL 300
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ALactotransferrin inhibitorHumans - 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.
Drug Interaction Integrate drug-drug
interactions in your softwareTechnetium Tc-99m oxidronate Nitrilotriacetic acid may decrease effectiveness of Technetium Tc-99m oxidronate as a diagnostic agent. - 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
- Tricarboxylic acids and derivatives / Trialkylamines / Amino acids / Carboxylic acids / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Alpha-amino acid / Amine / Amino acid / Carbonyl group / Carboxylic acid / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- NTA, tricarboxylic acid (CHEBI:44557)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- KA90006V9D
- CAS number
- 139-13-9
- InChI Key
- MGFYIUFZLHCRTH-UHFFFAOYSA-N
- InChI
- InChI=1S/C6H9NO6/c8-4(9)1-7(2-5(10)11)3-6(12)13/h1-3H2,(H,8,9)(H,10,11)(H,12,13)
- IUPAC Name
- 2-[bis(carboxymethyl)amino]acetic acid
- SMILES
- OC(=O)CN(CC(O)=O)CC(O)=O
References
- General References
- Not Available
- External Links
- KEGG Compound
- C14695
- PubChem Compound
- 8758
- PubChem Substance
- 46504710
- ChemSpider
- 8428
- ChEBI
- 44557
- ChEMBL
- CHEMBL1234848
- ZINC
- ZINC000001849692
- PDBe Ligand
- NTA
- Wikipedia
- Nitrilotriacetic_acid
- PDB Entries
- 1gvc / 1nft / 3ufk / 4h0w / 5x5p / 7ffm
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 31.7 mg/mL ALOGPS logP -0.98 ALOGPS logP -4.3 Chemaxon logS -0.78 ALOGPS pKa (Strongest Acidic) 1.97 Chemaxon pKa (Strongest Basic) 8.63 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 115.14 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 38.24 m3·mol-1 Chemaxon Polarizability 16.12 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 - 0.6349 Blood Brain Barrier + 0.5294 Caco-2 permeable - 0.5832 P-glycoprotein substrate Non-substrate 0.6426 P-glycoprotein inhibitor I Non-inhibitor 0.9762 P-glycoprotein inhibitor II Non-inhibitor 0.9587 Renal organic cation transporter Non-inhibitor 0.9015 CYP450 2C9 substrate Non-substrate 0.8326 CYP450 2D6 substrate Non-substrate 0.8717 CYP450 3A4 substrate Non-substrate 0.7577 CYP450 1A2 substrate Non-inhibitor 0.8886 CYP450 2C9 inhibitor Non-inhibitor 0.9616 CYP450 2D6 inhibitor Non-inhibitor 0.891 CYP450 2C19 inhibitor Non-inhibitor 0.9402 CYP450 3A4 inhibitor Non-inhibitor 0.9562 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.988 Ames test Non AMES toxic 0.9258 Carcinogenicity Non-carcinogens 0.6724 Biodegradation Not ready biodegradable 0.6697 Rat acute toxicity 2.2087 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9271 hERG inhibition (predictor II) Non-inhibitor 0.9609
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0900000000-47e4acf27f01ab04283e Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0900000000-3866675944ad6d01ede3 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-007t-5900000000-73cb38b2d69081a3ce63 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udj-0900000000-aa34e6072a437781b36d Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-9000000000-97e599f277cf0c23c71c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-d9f3da80570ac9d539ad 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]- 138.4079034 predictedDarkChem Lite v0.1.0 [M-H]- 131.752 predictedDeepCCS 1.0 (2019) [M+H]+ 138.2160034 predictedDarkChem Lite v0.1.0 [M+H]+ 135.5738 predictedDeepCCS 1.0 (2019) [M+Na]+ 138.4901034 predictedDarkChem Lite v0.1.0 [M+Na]+ 144.963 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsLactotransferrin
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Transferrins are iron binding transport proteins which can bind two Fe(3+) ions in association with the binding of an anion, usually bicarbonate
- Specific Function
- cysteine-type endopeptidase inhibitor activity
- Gene Name
- LTF
- Uniprot ID
- P02788
- Uniprot Name
- Lactotransferrin
- Molecular Weight
- 78181.225 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- 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]
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
- 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]
Drug created at June 13, 2005 13:24 / Updated at August 26, 2024 19:22