Xylose-derived lactam oxime
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Identification
- Generic Name
- Xylose-derived lactam oxime
- DrugBank Accession Number
- DB01921
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 162.1439
Monoisotopic: 162.064056818 - Chemical Formula
- C5H10N2O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UExoglucanase/xylanase Not Available Cellulomonas fimi - 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 tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Pyridines and derivatives
- Sub Class
- Hydropyridines
- Direct Parent
- Tetrahydropyridines
- Alternative Parents
- Imidolactams / Secondary alcohols / Propargyl-type 1,3-dipolar organic compounds / Polyols / Azacyclic compounds / Amidines / Organopnictogen compounds / Hydrocarbon derivatives
- Substituents
- Alcohol / Aliphatic heteromonocyclic compound / Amidine / Azacycle / Hydrocarbon derivative / Imidolactam / Organic 1,3-dipolar compound / Organic nitrogen compound / Organic oxygen compound / Organonitrogen compound
- Molecular Framework
- Aliphatic heteromonocyclic compounds
- External Descriptors
- hydroxypiperidine, ketoxime (CHEBI:43737)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JDBSITHMKSTORG-FLRLBIABSA-N
- InChI
- InChI=1S/C5H10N2O4/c8-2-1-6-5(7-11)4(10)3(2)9/h2-4,8-11H,1H2,(H,6,7)/t2-,3+,4-/m1/s1
- IUPAC Name
- (2Z,3S,4S,5R)-2-(hydroxyimino)piperidine-3,4,5-triol
- SMILES
- [H]N(O)C1=NC[C@@H](O)[C@H](O)[C@H]1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 445614
- PubChem Substance
- 46508648
- ChemSpider
- 393203
- ZINC
- ZINC000036766387
- PDBe Ligand
- LOX
- PDB Entries
- 1fh9
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 logP -2.7 Chemaxon pKa (Strongest Acidic) 9.74 Chemaxon pKa (Strongest Basic) 3.08 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 105.31 Å2 Chemaxon Rotatable Bond Count 0 Chemaxon Refractivity 34.59 m3·mol-1 Chemaxon Polarizability 14.37 Å3 Chemaxon Number of Rings 1 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 + 0.6542 Blood Brain Barrier + 0.5692 Caco-2 permeable - 0.6497 P-glycoprotein substrate Non-substrate 0.5621 P-glycoprotein inhibitor I Non-inhibitor 0.9092 P-glycoprotein inhibitor II Non-inhibitor 0.9595 Renal organic cation transporter Non-inhibitor 0.9035 CYP450 2C9 substrate Non-substrate 0.8286 CYP450 2D6 substrate Non-substrate 0.8153 CYP450 3A4 substrate Non-substrate 0.6494 CYP450 1A2 substrate Non-inhibitor 0.8284 CYP450 2C9 inhibitor Non-inhibitor 0.8926 CYP450 2D6 inhibitor Non-inhibitor 0.877 CYP450 2C19 inhibitor Non-inhibitor 0.8587 CYP450 3A4 inhibitor Non-inhibitor 0.9861 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9927 Ames test AMES toxic 0.5258 Carcinogenicity Non-carcinogens 0.9063 Biodegradation Not ready biodegradable 0.6335 Rat acute toxicity 2.2259 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9451 hERG inhibition (predictor II) Non-inhibitor 0.9023
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-054o-9600000000-f51a43e8e646390aa206 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-0900000000-5658a5669404825d8a6f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03di-0900000000-7a25372b930de8ee3ab2 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-024i-5900000000-b037c404042a5324bcae Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0zfr-9700000000-7a87b3d3d4700b022533 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05fr-9200000000-bc1a7515b9304a9ad776 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-9100000000-046b99af4020d64b966a 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]- 137.08257 predictedDeepCCS 1.0 (2019) [M+H]+ 139.40353 predictedDeepCCS 1.0 (2019) [M+Na]+ 145.83409 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsExoglucanase/xylanase
- Kind
- Protein
- Organism
- Cellulomonas fimi
- Pharmacological action
- Unknown
- General Function
- Polysaccharide binding
- Specific Function
- Hydrolyzes both cellulose and xylan. Has also weak endoglucanase activity.The biological conversion of cellulose to glucose generally requires three types of hydrolytic enzymes: (1) Endoglucanases ...
- Gene Name
- cex
- Uniprot ID
- P07986
- Uniprot Name
- Exoglucanase/xylanase
- Molecular Weight
- 51290.845 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52