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Dextofisopam

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

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Identification

Generic Name
Dextofisopam
DrugBank Accession Number
DB06582
Background

Not Available

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 382.46
Monoisotopic: 382.189257325
Chemical Formula
C22H26N2O4
Synonyms
  • Dextofisopam
  • R-tofisopam
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Pharmacology

Indication

Investigated for use/treatment in irritable bowel syndrome (IBS).

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
ATranslocator protein
agonist
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.
DrugInteraction
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1,2-BenzodiazepineThe risk or severity of CNS depression can be increased when Dextofisopam is combined with 1,2-Benzodiazepine.
AcenocoumarolThe risk or severity of adverse effects can be increased when Dextofisopam is combined with Acenocoumarol.
AcetazolamideThe risk or severity of CNS depression can be increased when Acetazolamide is combined with Dextofisopam.
AcetophenazineThe risk or severity of CNS depression can be increased when Acetophenazine is combined with Dextofisopam.
AgomelatineThe risk or severity of CNS depression can be increased when Dextofisopam is combined with Agomelatine.
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzodiazepines. These are organic compounds containing a benzene ring fused to either isomers of diazepine(unsaturated seven-member heterocycle with two nitrogen atoms replacing two carbon atoms).
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzodiazepines
Sub Class
Not Available
Direct Parent
Benzodiazepines
Alternative Parents
Dimethoxybenzenes / Phenoxy compounds / Anisoles / Alkyl aryl ethers / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Hydrocarbon derivatives
Substituents
Alkyl aryl ether / Anisole / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Benzodiazepine / Dimethoxybenzene / Ether / Hydrocarbon derivative / Methoxybenzene
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
EZ15I5D6C1
CAS number
82059-50-5
InChI Key
RUJBDQSFYCKFAA-HNNXBMFYSA-N
InChI
InChI=1S/C22H26N2O4/c1-7-15-13(2)23-24-22(14-8-9-18(25-3)19(10-14)26-4)17-12-21(28-6)20(27-5)11-16(15)17/h8-12,15H,7H2,1-6H3/t15-/m0/s1
IUPAC Name
(5R)-1-(3,4-dimethoxyphenyl)-5-ethyl-7,8-dimethoxy-4-methyl-5H-2,3-benzodiazepine
SMILES
CC[C@@H]1C2=CC(OC)=C(OC)C=C2C(=NN=C1C)C1=CC=C(OC)C(OC)=C1

References

General References
Not Available
ChemSpider
176802
ChEMBL
CHEMBL2107331
ZINC
ZINC000000608106

Clinical Trials

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2CompletedTreatmentIrritable Bowel Syndrome (IBS)1somestatusstop reasonjust information to hide

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
Water Solubility0.00239 mg/mLALOGPS
logP4.29ALOGPS
logP3.83Chemaxon
logS-5.2ALOGPS
pKa (Strongest Basic)-2.2Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area61.64 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity109.03 m3·mol-1Chemaxon
Polarizability42.28 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
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/MSsplash10-001i-0009000000-5248ec1cfd970e300010
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0009000000-eda542c06805b888a0a9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000x-1009000000-b66516772ee4e3fa9359
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0009000000-a5c3a5b2d8dabd2ec772
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gcc-0029000000-afe89a813677f33c589d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0169000000-575bed77e0b2a686481c
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]-215.3937485
predicted
DarkChem Lite v0.1.0
[M-H]-190.57477
predicted
DeepCCS 1.0 (2019)
[M+H]+215.8199485
predicted
DarkChem Lite v0.1.0
[M+H]+192.93277
predicted
DeepCCS 1.0 (2019)
[M+Na]+215.8493485
predicted
DarkChem Lite v0.1.0
[M+Na]+199.24382
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Translocator protein
Kind
Protein
Organism
Humans
Pharmacological action
Yes
Actions
Agonist
General Function
Can bind protoporphyrin IX and may play a role in the transport of porphyrins and heme (By similarity). Promotes the transport of cholesterol across mitochondrial membranes and may play a role in lipid metabolism (PubMed:24814875), but its precise physiological role is controversial. It is apparently not required for steroid hormone biosynthesis. Was initially identified as peripheral-type benzodiazepine receptor; can also bind isoquinoline carboxamides (PubMed:1847678)
Specific Function
androgen binding
Gene Name
TSPO
Uniprot ID
P30536
Uniprot Name
Translocator protein
Molecular Weight
18827.81 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 March 19, 2008 16:37 / Updated at October 03, 2024 04:25