NAV

Xylose-derived lactam oxime

Identification

Generic Name
Xylose-derived lactam oxime
DrugBank Accession Number
DB01921
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 162.1439
Monoisotopic: 162.064056818
Chemical Formula
C5H10N2O4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UExoglucanase/xylanaseNot AvailableCellulomonas 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
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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
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
PubChem Compound
445614
PubChem Substance
46508648
ChemSpider
393203
ZINC
ZINC000036766387
PDBe Ligand
LOX
PDB Entries
1fh9

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
logP-2.7Chemaxon
pKa (Strongest Acidic)9.74Chemaxon
pKa (Strongest Basic)3.08Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area105.31 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity34.59 m3·mol-1Chemaxon
Polarizability14.37 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.6542
Blood Brain Barrier+0.5692
Caco-2 permeable-0.6497
P-glycoprotein substrateNon-substrate0.5621
P-glycoprotein inhibitor INon-inhibitor0.9092
P-glycoprotein inhibitor IINon-inhibitor0.9595
Renal organic cation transporterNon-inhibitor0.9035
CYP450 2C9 substrateNon-substrate0.8286
CYP450 2D6 substrateNon-substrate0.8153
CYP450 3A4 substrateNon-substrate0.6494
CYP450 1A2 substrateNon-inhibitor0.8284
CYP450 2C9 inhibitorNon-inhibitor0.8926
CYP450 2D6 inhibitorNon-inhibitor0.877
CYP450 2C19 inhibitorNon-inhibitor0.8587
CYP450 3A4 inhibitorNon-inhibitor0.9861
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9927
Ames testAMES toxic0.5258
CarcinogenicityNon-carcinogens0.9063
BiodegradationNot ready biodegradable0.6335
Rat acute toxicity2.2259 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9451
hERG inhibition (predictor II)Non-inhibitor0.9023
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-MSsplash10-054o-9600000000-f51a43e8e646390aa206
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-5658a5669404825d8a6f
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-7a25372b930de8ee3ab2
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-024i-5900000000-b037c404042a5324bcae
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zfr-9700000000-7a87b3d3d4700b022533
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05fr-9200000000-bc1a7515b9304a9ad776
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9100000000-046b99af4020d64b966a
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]-137.08257
predicted
DeepCCS 1.0 (2019)
[M+H]+139.40353
predicted
DeepCCS 1.0 (2019)
[M+Na]+145.83409
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Exoglucanase/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
  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