NAV

Homoserine Lactone

Identification

Generic Name
Homoserine Lactone
DrugBank Accession Number
DB02624
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 101.1039
Monoisotopic: 101.047678473
Chemical Formula
C4H7NO2
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
USodium/hydrogen exchanger 1Not AvailableHumans
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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as alpha amino acid esters. These are ester derivatives of alpha amino acids.
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 acid esters
Alternative Parents
Gamma butyrolactones / Tetrahydrofurans / Carboxylic acid esters / Oxacyclic compounds / Monocarboxylic acids and derivatives / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic heteromonocyclic compound / Alpha-amino acid ester / Amine / Carbonyl group / Carboxylic acid ester / Gamma butyrolactone / Hydrocarbon derivative / Lactone / Monocarboxylic acid or derivatives / Organic nitrogen compound
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
homoserine lactone (CHEBI:30657)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
1192-20-7
InChI Key
QJPWUUJVYOJNMH-GSVOUGTGSA-N
InChI
InChI=1S/C4H7NO2/c5-3-1-2-7-4(3)6/h3H,1-2,5H2/t3-/m1/s1
IUPAC Name
(3R)-3-aminooxolan-2-one
SMILES
N[C@@H]1CCOC1=O

References

General References
Not Available
PubChem Compound
7057884
PubChem Substance
46507409
ChemSpider
5414289
ChEBI
30657
ZINC
ZINC000034781669
PDBe Ligand
HSL
Wikipedia
N-Acyl_homoserine_lactone

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 Solubility695.0 mg/mLALOGPS
logP-1.4ALOGPS
logP-0.9Chemaxon
logS0.84ALOGPS
pKa (Strongest Basic)7.33Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area52.32 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity23.41 m3·mol-1Chemaxon
Polarizability9.47 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9863
Blood Brain Barrier+0.942
Caco-2 permeable-0.5082
P-glycoprotein substrateNon-substrate0.862
P-glycoprotein inhibitor INon-inhibitor0.9325
P-glycoprotein inhibitor IINon-inhibitor0.9886
Renal organic cation transporterNon-inhibitor0.8123
CYP450 2C9 substrateNon-substrate0.7954
CYP450 2D6 substrateNon-substrate0.7901
CYP450 3A4 substrateNon-substrate0.6284
CYP450 1A2 substrateNon-inhibitor0.8081
CYP450 2C9 inhibitorNon-inhibitor0.9371
CYP450 2D6 inhibitorNon-inhibitor0.9468
CYP450 2C19 inhibitorNon-inhibitor0.9001
CYP450 3A4 inhibitorNon-inhibitor0.9663
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9695
Ames testNon AMES toxic0.798
CarcinogenicityNon-carcinogens0.9569
BiodegradationReady biodegradable0.9537
Rat acute toxicity1.8793 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9434
hERG inhibition (predictor II)Non-inhibitor0.9796
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-MSsplash10-056r-9000000000-68caf9b23295dca3990e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zmi-9400000000-6cbc488f2e82425b073f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fk9-9300000000-7b3fb2b5e19a049ea337
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4m-9000000000-569cf9557c26d6962d30
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0abc-9100000000-551a1644f91f8dfb8faa
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-fd81539b3169562cb4a7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-e3da45067244a7b639c5
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]-111.6636809
predicted
DarkChem Lite v0.1.0
[M-H]-111.6715809
predicted
DarkChem Lite v0.1.0
[M-H]-118.618866
predicted
DeepCCS 1.0 (2019)
[M+H]+112.6842809
predicted
DarkChem Lite v0.1.0
[M+H]+112.7049809
predicted
DarkChem Lite v0.1.0
[M+H]+121.43031
predicted
DeepCCS 1.0 (2019)
[M+Na]+112.1769809
predicted
DarkChem Lite v0.1.0
[M+Na]+112.1292809
predicted
DarkChem Lite v0.1.0
[M+Na]+129.9737
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Sodium/hydrogen exchanger 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Solute:proton antiporter activity
Specific Function
Involved in pH regulation to eliminate acids generated by active metabolism or to counter adverse environmental conditions. Major proton extruding system driven by the inward sodium ion chemical gr...
Gene Name
SLC9A1
Uniprot ID
P19634
Uniprot Name
Sodium/hydrogen exchanger 1
Molecular Weight
90762.13 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 August 01, 2020 13:44