L-Leucyl-Hydroxylamine

Identification

Generic Name
L-Leucyl-Hydroxylamine
DrugBank Accession Number
DB03308
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 146.1876
Monoisotopic: 146.105527702
Chemical Formula
C6H14N2O2
Synonyms
Not Available

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UThermolysinNot AvailableGeobacillus stearothermophilus
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 leucine and derivatives. These are compounds containing leucine or a derivative thereof resulting from reaction of leucine 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
Leucine and derivatives
Alternative Parents
Hydroxamic acids / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic acyclic compound / Amine / Carbonyl group / Hydrocarbon derivative / Hydroxamic acid / Leucine or derivatives / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
UJJHPFLWSVFLBE-YFKPBYRVSA-N
InChI
InChI=1S/C6H14N2O2/c1-4(2)3-5(7)6(9)8-10/h4-5,10H,3,7H2,1-2H3,(H,8,9)/t5-/m0/s1
IUPAC Name
(2S)-2-amino-N-hydroxy-4-methylpentanamide
SMILES
CC(C)C[C@H](N)C(=O)NO

References

General References
Not Available
PubChem Compound
3080766
PubChem Substance
46504564
ChemSpider
2338500
BindingDB
50129202
ChEMBL
CHEMBL303296
ZINC
ZINC000002522572
PDBe Ligand
LNO
PDB Entries
4tln

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 Solubility58.6 mg/mLALOGPS
logP-0.42ALOGPS
logP-0.57Chemaxon
logS-0.4ALOGPS
pKa (Strongest Acidic)8.9Chemaxon
pKa (Strongest Basic)7.89Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area75.35 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity37.76 m3·mol-1Chemaxon
Polarizability15.61 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8836
Blood Brain Barrier+0.8479
Caco-2 permeable-0.7044
P-glycoprotein substrateNon-substrate0.5999
P-glycoprotein inhibitor INon-inhibitor0.852
P-glycoprotein inhibitor IINon-inhibitor0.9813
Renal organic cation transporterNon-inhibitor0.9743
CYP450 2C9 substrateNon-substrate0.8514
CYP450 2D6 substrateNon-substrate0.7882
CYP450 3A4 substrateNon-substrate0.6285
CYP450 1A2 substrateNon-inhibitor0.8502
CYP450 2C9 inhibitorNon-inhibitor0.9086
CYP450 2D6 inhibitorNon-inhibitor0.8994
CYP450 2C19 inhibitorNon-inhibitor0.8387
CYP450 3A4 inhibitorNon-inhibitor0.884
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9557
Ames testAMES toxic0.7379
CarcinogenicityNon-carcinogens0.5547
BiodegradationNot ready biodegradable0.9386
Rat acute toxicity2.0976 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9972
hERG inhibition (predictor II)Non-inhibitor0.9444
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-MSsplash10-0016-9000000000-f24e98f2ea3c9a8c6681
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-9000000000-e64d17e115eb43b2513b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-4900000000-4376f06e0bb24785e694
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-9000000000-9d77595b99409f8ca124
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dl-9600000000-6031097477c59c79e260
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-9000000000-a1a9ac24f93c21c19942
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-4a7f95eadba7c4156851
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]-134.3222732
predicted
DarkChem Lite v0.1.0
[M-H]-134.65245
predicted
DeepCCS 1.0 (2019)
[M+H]+135.6180732
predicted
DarkChem Lite v0.1.0
[M+H]+137.00238
predicted
DeepCCS 1.0 (2019)
[M+Na]+135.1980732
predicted
DarkChem Lite v0.1.0
[M+Na]+145.98228
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Kind
Protein
Organism
Geobacillus stearothermophilus
Pharmacological action
Unknown
General Function
Metalloendopeptidase activity
Specific Function
Extracellular zinc metalloprotease.
Gene Name
nprS
Uniprot ID
P43133
Uniprot Name
Thermolysin
Molecular Weight
60616.22 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 June 12, 2020 16:52