L-Leucyl-Hydroxylamine
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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
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UThermolysin Not Available Geobacillus 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 outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 3080766
- PubChem Substance
- 46504564
- ChemSpider
- 2338500
- BindingDB
- 50129202
- ChEMBL
- CHEMBL303296
- ZINC
- ZINC000002522572
- PDBe Ligand
- LNO
- PDB Entries
- 4tln
Clinical Trials
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
Property Value Source Water Solubility 58.6 mg/mL ALOGPS logP -0.42 ALOGPS logP -0.57 Chemaxon logS -0.4 ALOGPS pKa (Strongest Acidic) 8.9 Chemaxon pKa (Strongest Basic) 7.89 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 75.35 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 37.76 m3·mol-1 Chemaxon Polarizability 15.61 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8836 Blood Brain Barrier + 0.8479 Caco-2 permeable - 0.7044 P-glycoprotein substrate Non-substrate 0.5999 P-glycoprotein inhibitor I Non-inhibitor 0.852 P-glycoprotein inhibitor II Non-inhibitor 0.9813 Renal organic cation transporter Non-inhibitor 0.9743 CYP450 2C9 substrate Non-substrate 0.8514 CYP450 2D6 substrate Non-substrate 0.7882 CYP450 3A4 substrate Non-substrate 0.6285 CYP450 1A2 substrate Non-inhibitor 0.8502 CYP450 2C9 inhibitor Non-inhibitor 0.9086 CYP450 2D6 inhibitor Non-inhibitor 0.8994 CYP450 2C19 inhibitor Non-inhibitor 0.8387 CYP450 3A4 inhibitor Non-inhibitor 0.884 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9557 Ames test AMES toxic 0.7379 Carcinogenicity Non-carcinogens 0.5547 Biodegradation Not ready biodegradable 0.9386 Rat acute toxicity 2.0976 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9972 hERG inhibition (predictor II) Non-inhibitor 0.9444
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0016-9000000000-f24e98f2ea3c9a8c6681 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-9000000000-e64d17e115eb43b2513b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-4900000000-4376f06e0bb24785e694 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-9000000000-9d77595b99409f8ca124 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-03dl-9600000000-6031097477c59c79e260 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-00kf-9000000000-a1a9ac24f93c21c19942 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-4a7f95eadba7c4156851 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 134.3222732 predictedDarkChem Lite v0.1.0 [M-H]- 134.65245 predictedDeepCCS 1.0 (2019) [M+H]+ 135.6180732 predictedDarkChem Lite v0.1.0 [M+H]+ 137.00238 predictedDeepCCS 1.0 (2019) [M+Na]+ 135.1980732 predictedDarkChem Lite v0.1.0 [M+Na]+ 145.98228 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsThermolysin
- 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
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52