Allysine

Identification

Generic Name
Allysine
DrugBank Accession Number
DB02571
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 145.1564
Monoisotopic: 145.073893223
Chemical Formula
C6H11NO3
Synonyms
  • 2-Amino-5-formylvaleric acid
  • 2-Amino-6-oxo-hexanoic acid
  • 2-Aminoadipate semialdehyde
  • 6-Oxo-L-norleucine
  • L-Allysine

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UGlutaminase-asparaginaseNot AvailablePseudomonas putida (strain KT2440)
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
Adverseeffects
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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
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
Medium-chain fatty acids / Amino fatty acids / Alpha-hydrogen aldehydes / Amino acids / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives
Substituents
Aldehyde / Aliphatic acyclic compound / Alpha-hydrogen aldehyde / Amine / Amino acid / Amino fatty acid / Carbonyl group / Carboxylic acid / Fatty acid / Fatty acyl
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
non-proteinogenic L-alpha-amino acid, allysine, aminoadipate semialdehyde (CHEBI:17917)
Affected organisms
Not Available

Chemical Identifiers

UNII
425I4Y24YZ
CAS number
6665-12-9
InChI Key
GFXYTQPNNXGICT-YFKPBYRVSA-N
InChI
InChI=1S/C6H11NO3/c7-5(6(9)10)3-1-2-4-8/h4-5H,1-3,7H2,(H,9,10)/t5-/m0/s1
IUPAC Name
(2S)-2-amino-6-oxohexanoic acid
SMILES
[H]C(=O)CCC[C@H](N)C(O)=O

References

General References
Not Available
Human Metabolome Database
HMDB0059595
KEGG Compound
C04076
PubChem Compound
160603
PubChem Substance
46505195
ChemSpider
141126
ChEBI
58321
ZINC
ZINC000001529204
PDBe Ligand
DO2
Wikipedia
Allysine

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 Solubility49.4 mg/mLALOGPS
logP-2.2ALOGPS
logP-2.9ChemAxon
logS-0.47ALOGPS
pKa (Strongest Acidic)2.25ChemAxon
pKa (Strongest Basic)9.49ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area80.39 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity34.96 m3·mol-1ChemAxon
Polarizability14.58 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.685
Blood Brain Barrier+0.7445
Caco-2 permeable-0.8295
P-glycoprotein substrateNon-substrate0.7166
P-glycoprotein inhibitor INon-inhibitor0.9776
P-glycoprotein inhibitor IINon-inhibitor0.9901
Renal organic cation transporterNon-inhibitor0.9396
CYP450 2C9 substrateNon-substrate0.8492
CYP450 2D6 substrateNon-substrate0.8453
CYP450 3A4 substrateNon-substrate0.7825
CYP450 1A2 substrateNon-inhibitor0.9376
CYP450 2C9 inhibitorNon-inhibitor0.9755
CYP450 2D6 inhibitorNon-inhibitor0.9678
CYP450 2C19 inhibitorNon-inhibitor0.9779
CYP450 3A4 inhibitorNon-inhibitor0.9319
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9955
Ames testNon AMES toxic0.8727
CarcinogenicityNon-carcinogens0.9043
BiodegradationReady biodegradable0.8655
Rat acute toxicity0.7661 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.975
hERG inhibition (predictor II)Non-inhibitor0.976
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

Targets

Drugtargets2
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Kind
Protein
Organism
Pseudomonas putida (strain KT2440)
Pharmacological action
Unknown
General Function
Glutamin-(asparagin-)ase activity
Specific Function
Not Available
Gene Name
ansB
Uniprot ID
Q88K39
Uniprot Name
Glutaminase-asparaginase
Molecular Weight
38607.725 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 on June 13, 2005 13:24 / Updated on August 01, 2020 13:43