Nz-(Dicarboxymethyl)Lysine
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Identification
- Generic Name
- Nz-(Dicarboxymethyl)Lysine
- DrugBank Accession Number
- DB01815
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 248.2331
Monoisotopic: 248.100836254 - Chemical Formula
- C9H16N2O6
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UTransaldolase B Not Available Shigella flexneri - 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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as l-alpha-amino acids. These are alpha amino acids which have the L-configuration of the alpha-carbon atom.
- Kingdom
- Organic compounds
- Super Class
- Organic acids and derivatives
- Class
- Carboxylic acids and derivatives
- Sub Class
- Amino acids, peptides, and analogues
- Direct Parent
- L-alpha-amino acids
- Alternative Parents
- Tricarboxylic acids and derivatives / Amino fatty acids / 1,3-dicarbonyl compounds / Amino acids / Dialkylamines / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- 1,3-dicarbonyl compound / Aliphatic acyclic compound / Amine / Amino acid / Amino fatty acid / Carbonyl group / Carboxylic acid / Fatty acyl / Hydrocarbon derivative / L-alpha-amino acid
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- XINFXVVRMYBFMI-YFKPBYRVSA-N
- InChI
- InChI=1S/C9H16N2O6/c10-5(7(12)13)3-1-2-4-11-6(8(14)15)9(16)17/h5-6,11H,1-4,10H2,(H,12,13)(H,14,15)(H,16,17)/t5-/m0/s1
- IUPAC Name
- 2-{[(5S)-5-amino-5-carboxypentyl]amino}propanedioic acid
- SMILES
- N[C@@H](CCCCNC(C(O)=O)C(O)=O)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17754065
- PubChem Substance
- 46504965
- ChemSpider
- 16744089
- ZINC
- ZINC000006360448
- PDBe Ligand
- LLY
- PDB Entries
- 1ucw
Clinical Trials
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 6.37 mg/mL ALOGPS logP -3.1 ALOGPS logP -5.6 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 1.04 Chemaxon pKa (Strongest Basic) 10.41 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 149.95 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 54.65 m3·mol-1 Chemaxon Polarizability 24.04 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 - 0.6616 Blood Brain Barrier - 0.5574 Caco-2 permeable - 0.8361 P-glycoprotein substrate Non-substrate 0.5147 P-glycoprotein inhibitor I Non-inhibitor 0.9823 P-glycoprotein inhibitor II Non-inhibitor 0.9584 Renal organic cation transporter Non-inhibitor 0.9261 CYP450 2C9 substrate Non-substrate 0.8557 CYP450 2D6 substrate Non-substrate 0.8206 CYP450 3A4 substrate Non-substrate 0.8104 CYP450 1A2 substrate Non-inhibitor 0.7467 CYP450 2C9 inhibitor Non-inhibitor 0.9424 CYP450 2D6 inhibitor Non-inhibitor 0.9331 CYP450 2C19 inhibitor Non-inhibitor 0.9387 CYP450 3A4 inhibitor Non-inhibitor 0.8725 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9961 Ames test Non AMES toxic 0.6952 Carcinogenicity Non-carcinogens 0.9042 Biodegradation Ready biodegradable 0.8488 Rat acute toxicity 1.3212 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9774 hERG inhibition (predictor II) Non-inhibitor 0.9674
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0fdo-9530000000-539721d83e186b60552d Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-5490000000-beed19651aa354982832 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-554e05ccac1f8158d1e9 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0fi0-0940000000-e25cb2db871d657ecda4 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-9000000000-d733b735d42eec44972a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00e9-9100000000-4fe8900618ee894a20a6 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9200000000-59744b65e7fb4d547153 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]- 151.01497 predictedDeepCCS 1.0 (2019) [M+H]+ 153.37297 predictedDeepCCS 1.0 (2019) [M+Na]+ 159.46611 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsTransaldolase B
- Kind
- Protein
- Organism
- Shigella flexneri
- Pharmacological action
- Unknown
- General Function
- Sedoheptulose-7-phosphate:d-glyceraldehyde-3-phosphate glyceronetransferase activity
- Specific Function
- Transaldolase is important for the balance of metabolites in the pentose-phosphate pathway.
- Gene Name
- talB
- Uniprot ID
- P0A872
- Uniprot Name
- Transaldolase B
- Molecular Weight
- 35218.82 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52