2-Amino-6-Oxo-Hexanoic Acid

Identification

Name
2-Amino-6-Oxo-Hexanoic Acid
Accession Number
DB02571  (EXPT01240)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
425I4Y24YZ
CAS number
Not Available
Weight
Average: 145.1564
Monoisotopic: 145.073893223
Chemical Formula
C6H11NO3
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
N[C@@H](CCCC=O)C(O)=O

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
PathwayCategory
Lysine MetabolismMetabolic
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB0059595
KEGG Compound
C04076
PubChem Compound
160603
PubChem Substance
46505195
ChemSpider
141126
ChEBI
58321
HET
DO2

Clinical Trials

Clinical Trials
Not Available

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)9.33ChemAxon
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

Taxonomy

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
L-alpha-amino acid / Medium-chain fatty acid / Amino fatty acid / Fatty acyl / Fatty acid / Alpha-hydrogen aldehyde / Amino acid / Carboxylic acid / Monocarboxylic acid or derivatives / Aldehyde
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
non-proteinogenic L-alpha-amino acid, allysine, aminoadipate semialdehyde (CHEBI:17917)

Targets

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. [PubMed:17139284]
  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. [PubMed:17016423]

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:19