NAV

Nz-(1-Carboxyethyl)-Lysine

Identification

Generic Name
Nz-(1-Carboxyethyl)-Lysine
DrugBank Accession Number
DB02370
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 218.2502
Monoisotopic: 218.126657074
Chemical Formula
C9H18N2O4
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
U4-hydroxy-tetrahydrodipicolinate synthaseNot AvailableThermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as alanine and derivatives. These are compounds containing alanine or a derivative thereof resulting from reaction of alanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alanine and derivatives
Alternative Parents
L-alpha-amino acids / D-alpha-amino acids / Medium-chain fatty acids / Amino fatty acids / Dicarboxylic acids and derivatives / Amino acids / Dialkylamines / Carboxylic acids / Organopnictogen compounds / Organic oxides
show 3 more
Substituents
Alanine or derivatives / Aliphatic acyclic compound / Alpha-amino acid / Amine / Amino acid / Amino fatty acid / Carbonyl group / Carboxylic acid / D-alpha-amino acid / Dicarboxylic acid or derivatives
show 15 more
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
XCYPSOHOIAZISD-RQJHMYQMSA-N
InChI
InChI=1S/C9H18N2O4/c1-6(8(12)13)11-5-3-2-4-7(10)9(14)15/h6-7,11H,2-5,10H2,1H3,(H,12,13)(H,14,15)/t6-,7+/m1/s1
IUPAC Name
(2S)-2-amino-6-{[(1R)-1-carboxyethyl]amino}hexanoic acid
SMILES
C[C@@H](NCCCC[C@H](N)C(O)=O)C(O)=O

References

General References
Not Available
PubChem Compound
17754073
PubChem Substance
46507581
ChemSpider
16744100
ZINC
ZINC000012501967
PDBe Ligand
RF9
PDB Entries
6nva

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 Solubility14.3 mg/mLALOGPS
logP-2.5ALOGPS
logP-5Chemaxon
logS-1.2ALOGPS
pKa (Strongest Acidic)1.66Chemaxon
pKa (Strongest Basic)10.68Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area112.65 Å2Chemaxon
Rotatable Bond Count8Chemaxon
Refractivity53.16 m3·mol-1Chemaxon
Polarizability23 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.5589
Blood Brain Barrier+0.5794
Caco-2 permeable-0.8147
P-glycoprotein substrateSubstrate0.6279
P-glycoprotein inhibitor INon-inhibitor0.9814
P-glycoprotein inhibitor IINon-inhibitor0.9682
Renal organic cation transporterNon-inhibitor0.9091
CYP450 2C9 substrateNon-substrate0.8061
CYP450 2D6 substrateNon-substrate0.7814
CYP450 3A4 substrateNon-substrate0.767
CYP450 1A2 substrateNon-inhibitor0.7792
CYP450 2C9 inhibitorNon-inhibitor0.9568
CYP450 2D6 inhibitorNon-inhibitor0.9613
CYP450 2C19 inhibitorNon-inhibitor0.9593
CYP450 3A4 inhibitorNon-inhibitor0.9298
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9965
Ames testNon AMES toxic0.8396
CarcinogenicityNon-carcinogens0.8953
BiodegradationReady biodegradable0.7146
Rat acute toxicity1.3371 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9799
hERG inhibition (predictor II)Non-inhibitor0.9526
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-MSsplash10-0fk9-9800000000-2b309813fd69bb7a0fef
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-01c0-1960000000-aeebc73e4a0ea8a14b28
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-01b9-2970000000-f65052c9d18976cb3293
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9100000000-6c46f80766e22c5118fb
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-19a9e50405dad7d690bc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-009j-7910000000-ab13f108489f69cdbbe5
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-175dd381644ee3960d9c
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]-147.81004
predicted
DeepCCS 1.0 (2019)
[M+H]+150.1772
predicted
DeepCCS 1.0 (2019)
[M+Na]+156.2612
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 4-hydroxy-tetrahydrodipicolinate synthase
Kind
Protein
Organism
Thermotoga maritima (strain ATCC 43589 / MSB8 / DSM 3109 / JCM 10099)
Pharmacological action
Unknown
General Function
4-hydroxy-tetrahydrodipicolinate synthase
Specific Function
Catalyzes the condensation of (S)-aspartate-beta-semialdehyde [(S)-ASA] and pyruvate to 4-hydroxy-tetrahydrodipicolinate (HTPA).
Gene Name
dapA
Uniprot ID
Q9X1K9
Uniprot Name
4-hydroxy-tetrahydrodipicolinate synthase
Molecular Weight
32390.055 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 July 02, 2020 13:15