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Obidoxime

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

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Data Packages
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Identification

Generic Name
Obidoxime
DrugBank Accession Number
DB13750
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 288.3018
Monoisotopic: 288.122240398
Chemical Formula
C14H16N4O3
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
AAcetylcholinesterase
inhibitor
Humans
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

ATC Codes
V03AB13 — Obidoxime
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as dihydropyridines. These are compounds containing a dihydropyridine moiety, which is a semi-saturated pyridine derivative with two double bonds.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridines and derivatives
Sub Class
Hydropyridines
Direct Parent
Dihydropyridines
Alternative Parents
Organic oxoazanium compounds / Azacyclic compounds / Aminoxides / Organopnictogen compounds / Organooxygen compounds / Organic oxides / Hydrocarbon derivatives / Organic cations
Substituents
Aliphatic heteromonocyclic compound / Aminoxide / Azacycle / Dihydropyridine / Hydrocarbon derivative / Organic cation / Organic nitrogen compound / Organic oxide / Organic oxoazanium / Organic oxygen compound
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
N6KNE1QA9O
CAS number
7683-36-5
InChI Key
HIGRLDNHDGYWQJ-UHFFFAOYSA-P
InChI
InChI=1S/C14H14N4O3/c19-15-9-13-1-5-17(6-2-13)11-21-12-18-7-3-14(4-8-18)10-16-20/h1-10H,11-12H2/p+2
IUPAC Name
4-[(E)-(hydroxyimino)methyl]-1-[({4-[(E)-(hydroxyimino)methyl]pyridin-1-ium-1-yl}methoxy)methyl]pyridin-1-ium
SMILES
O\N=C\C1=CC=[N+](COC[N+]2=CC=C(\C=N\O)C=C2)C=C1

References

General References
Not Available
ChemSpider
4588647
BindingDB
50005579
RxNav
42826
ChEMBL
CHEMBL451635
ZINC
ZINC000011681703
PDBe Ligand
OBI
Wikipedia
Obidoxime
PDB Entries
2gyw

Clinical Trials

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Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.00106 mg/mLALOGPS
logP-2.7ALOGPS
logP-6.9Chemaxon
logS-5.5ALOGPS
pKa (Strongest Acidic)7.51Chemaxon
pKa (Strongest Basic)1.05Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area82.17 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity79.62 m3·mol-1Chemaxon
Polarizability30.47 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
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]-163.46294
predicted
DeepCCS 1.0 (2019)
[M+H]+165.82094
predicted
DeepCCS 1.0 (2019)
[M+Na]+173.10349
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Acetylcholinesterase
Kind
Protein
Organism
Humans
Pharmacological action
Yes
Actions
Inhibitor
General Function
Hydrolyzes rapidly the acetylcholine neurotransmitter released into the synaptic cleft allowing to terminate the signal transduction at the neuromuscular junction. Role in neuronal apoptosis
Specific Function
acetylcholine binding
Gene Name
ACHE
Uniprot ID
P22303
Uniprot Name
Acetylcholinesterase
Molecular Weight
67795.525 Da
References
  1. Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]

Drug created at June 23, 2017 20:47 / Updated at August 26, 2024 19:22