NAV

Doxefazepam

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

Identification

Generic Name
Doxefazepam
DrugBank Accession Number
DB13837
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 348.756
Monoisotopic: 348.067698236
Chemical Formula
C17H14ClFN2O3
Synonyms
  • Doxefazepam
  • Doxefazepamum
External IDs
  • BRN 0767530
  • SAS-643
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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
AGABA(A) Receptor
positive allosteric modulator
Humans
AGABA(A) Receptor Benzodiazepine Binding Site
ligand
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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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.
DrugInteraction
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1,2-BenzodiazepineThe risk or severity of CNS depression can be increased when 1,2-Benzodiazepine is combined with Doxefazepam.
AcetazolamideThe risk or severity of CNS depression can be increased when Acetazolamide is combined with Doxefazepam.
AcetophenazineThe risk or severity of CNS depression can be increased when Acetophenazine is combined with Doxefazepam.
AgomelatineThe risk or severity of CNS depression can be increased when Agomelatine is combined with Doxefazepam.
AlfentanilThe risk or severity of adverse effects can be increased when Alfentanil is combined with Doxefazepam.
Food Interactions
Not Available

Products

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Categories

ATC Codes
N05CD12 — Doxefazepam
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as 1,4-benzodiazepines. These are organic compounds containing a benzene ring fused to a 1,4-azepine.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzodiazepines
Sub Class
1,4-benzodiazepines
Direct Parent
1,4-benzodiazepines
Alternative Parents
Alpha amino acids and derivatives / Fluorobenzenes / Aryl chlorides / Aryl fluorides / Tertiary carboxylic acid amides / Ketimines / Lactams / Alkanolamines / Propargyl-type 1,3-dipolar organic compounds / Azacyclic compounds
show 7 more
Substituents
1,4-benzodiazepine / Alcohol / Alkanolamine / Alpha-amino acid or derivatives / Aromatic heteropolycyclic compound / Aryl chloride / Aryl fluoride / Aryl halide / Azacycle / Benzenoid
show 23 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
benzodiazepine (CHEBI:82460)
Affected organisms
Not Available

Chemical Identifiers

UNII
231RV72C8L
CAS number
40762-15-0
InChI Key
VOJLELRQLPENHL-UHFFFAOYSA-N
InChI
InChI=1S/C17H14ClFN2O3/c18-10-5-6-14-12(9-10)15(11-3-1-2-4-13(11)19)20-16(23)17(24)21(14)7-8-22/h1-6,9,16,22-23H,7-8H2
IUPAC Name
7-chloro-5-(2-fluorophenyl)-3-hydroxy-1-(2-hydroxyethyl)-2,3-dihydro-1H-1,4-benzodiazepin-2-one
SMILES
OCCN1C2=C(C=C(Cl)C=C2)C(=NC(O)C1=O)C1=CC=CC=C1F

References

General References
Not Available
KEGG Drug
D07327
KEGG Compound
C19413
ChemSpider
35431
ChEBI
82460
ChEMBL
CHEMBL64677
Wikipedia
Doxefazepam

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
FormRouteStrength
Capsule
Solution / drops
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0626 mg/mLALOGPS
logP1.66ALOGPS
logP2.24Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)10.67Chemaxon
pKa (Strongest Basic)-2.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area73.13 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity87.52 m3·mol-1Chemaxon
Polarizability33.1 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0009000000-bcd24bb52f17bc7485ad
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-002b-0096000000-af79680dd162590946b1
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0005-0029000000-09e1e74c16441e1e1d6c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000b-3089000000-91f67582e56bde8bf583
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01w3-2093000000-655dab6ffb4206a50e46
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-8093000000-403771417636e519f91f
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]-175.67921
predicted
DeepCCS 1.0 (2019)
[M+H]+178.0372
predicted
DeepCCS 1.0 (2019)
[M+Na]+185.15913
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. GABA(A) Receptor (Protein Group)
Kind
Protein group
Organism
Humans
Pharmacological action
Yes
Actions
Positive allosteric modulator
Curator comments
The GABA(A) receptor is pentameric (i.e. comprising 5 subunit proteins) and therefore has a multitude of potential isoforms. The above target is a collection of all possible GABA(A) subunits that may participate in the formation of the pentameric receptor and is not meant to imply direct a drug-protein interaction for each individual subunit.
General Function
Inhibitory extracellular ligand-gated ion channel activity
Specific Function
Component of the heteropentameric receptor for GABA, the major inhibitory neurotransmitter in the vertebrate brain. Functions also as histamine receptor and mediates cellular responses to histamine...
Components:
NameUniProt ID
Gamma-aminobutyric acid receptor subunit alpha-1P14867
Gamma-aminobutyric acid receptor subunit alpha-2P47869
Gamma-aminobutyric acid receptor subunit alpha-3P34903
Gamma-aminobutyric acid receptor subunit alpha-4P48169
Gamma-aminobutyric acid receptor subunit alpha-5P31644
Gamma-aminobutyric acid receptor subunit alpha-6Q16445
Gamma-aminobutyric acid receptor subunit beta-1P18505
Gamma-aminobutyric acid receptor subunit beta-2P47870
Gamma-aminobutyric acid receptor subunit beta-3P28472
Gamma-aminobutyric acid receptor subunit deltaO14764
Gamma-aminobutyric acid receptor subunit epsilonP78334
Gamma-aminobutyric acid receptor subunit gamma-1Q8N1C3
Gamma-aminobutyric acid receptor subunit gamma-2P18507
Gamma-aminobutyric acid receptor subunit gamma-3Q99928
Gamma-aminobutyric acid receptor subunit piO00591
Gamma-aminobutyric acid receptor subunit thetaQ9UN88
References
  1. Sigel E, Steinmann ME: Structure, function, and modulation of GABA(A) receptors. J Biol Chem. 2012 Nov 23;287(48):40224-31. doi: 10.1074/jbc.R112.386664. Epub 2012 Oct 4. [Article]
  2. Zhu S, Noviello CM, Teng J, Walsh RM Jr, Kim JJ, Hibbs RE: Structure of a human synaptic GABAA receptor. Nature. 2018 Jul;559(7712):67-72. doi: 10.1038/s41586-018-0255-3. Epub 2018 Jun 27. [Article]
Details2. GABA(A) Receptor Benzodiazepine Binding Site (Protein Group)
Kind
Protein group
Organism
Humans
Pharmacological action
Yes
Actions
Ligand
Curator comments
Benzodiazepines modulate GABA(A) function by binding at the interface between alpha (α) and gamma (γ) subunits. Of the 6 α-subunits, only 4 (α-1, -2, -3, and -5) participate in the formation of this binding site. The above target is a collection of all α- and γ-subunits that are known to participate in the formation of the benzodiazepine binding site.
General Function
Inhibitory extracellular ligand-gated ion channel activity
Specific Function
Component of the heteropentameric receptor for GABA, the major inhibitory neurotransmitter in the vertebrate brain. Functions also as histamine receptor and mediates cellular responses to histamine...
Components:
NameUniProt ID
Gamma-aminobutyric acid receptor subunit alpha-1P14867
Gamma-aminobutyric acid receptor subunit alpha-2P47869
Gamma-aminobutyric acid receptor subunit alpha-3P34903
Gamma-aminobutyric acid receptor subunit alpha-5P31644
Gamma-aminobutyric acid receptor subunit gamma-1Q8N1C3
Gamma-aminobutyric acid receptor subunit gamma-2P18507
Gamma-aminobutyric acid receptor subunit gamma-3Q99928
References
  1. Sigel E, Steinmann ME: Structure, function, and modulation of GABA(A) receptors. J Biol Chem. 2012 Nov 23;287(48):40224-31. doi: 10.1074/jbc.R112.386664. Epub 2012 Oct 4. [Article]
  2. Zhu S, Noviello CM, Teng J, Walsh RM Jr, Kim JJ, Hibbs RE: Structure of a human synaptic GABAA receptor. Nature. 2018 Jul;559(7712):67-72. doi: 10.1038/s41586-018-0255-3. Epub 2018 Jun 27. [Article]

Drug created at June 23, 2017 20:49 / Updated at February 21, 2021 18:54