NAV

Dimefline

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

Identification

Generic Name
Dimefline
DrugBank Accession Number
DB13482
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 323.392
Monoisotopic: 323.15214354
Chemical Formula
C20H21NO3
Synonyms
  • Dimefline
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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
Not Available
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

Products

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Categories

ATC Codes
R07AB08 — Dimefline
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as 7-o-methylated flavonoids. These are flavonoids with methoxy groups attached to the C7 atom of the flavonoid backbone.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Flavonoids
Sub Class
O-methylated flavonoids
Direct Parent
7-O-methylated flavonoids
Alternative Parents
Flavones / Chromones / Anisoles / Pyranones and derivatives / Aralkylamines / Alkyl aryl ethers / Benzene and substituted derivatives / Heteroaromatic compounds / Trialkylamines / Oxacyclic compounds
show 3 more
Substituents
1-benzopyran / 7-methoxyflavonoid-skeleton / Alkyl aryl ether / Amine / Anisole / Aralkylamine / Aromatic heteropolycyclic compound / Benzenoid / Benzopyran / Chromone
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
9WII5M0DU3
CAS number
1165-48-6
InChI Key
ZXFQRFXLFWWKLX-UHFFFAOYSA-N
InChI
InChI=1S/C20H21NO3/c1-13-18(22)15-10-11-17(23-4)16(12-21(2)3)20(15)24-19(13)14-8-6-5-7-9-14/h5-11H,12H2,1-4H3
IUPAC Name
8-[(dimethylamino)methyl]-7-methoxy-3-methyl-2-phenyl-4H-chromen-4-one
SMILES
COC1=CC=C2C(=O)C(C)=C(OC2=C1CN(C)C)C1=CC=CC=C1

References

General References
Not Available
ChemSpider
2969
ChEBI
135374
ChEMBL
CHEMBL519364
ZINC
ZINC000000000223
Wikipedia
Dimefline

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

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

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.0373 mg/mLALOGPS
logP3.51ALOGPS
logP3.15Chemaxon
logS-3.9ALOGPS
pKa (Strongest Basic)6.24Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area38.77 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity96.33 m3·mol-1Chemaxon
Polarizability35.86 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-00di-0039000000-72acbcc6302f0a4aaf71
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-004i-0290000000-dafc898f5380f7c93c3c
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-03di-0910000000-1c67617440579206a42d
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-06si-0900000000-f5a5a578ec58afd010ed
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-0a4i-2900000000-9cd89576d5ae335d223a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-2009000000-e82e09950de4491575e0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0019000000-7446c59b76430221471c
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0019000000-be3c215252585f1702d7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0069000000-c34f4620cfa8a550e8e3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a6r-9081000000-fbed2a65d2b4706e6b4b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-3090000000-61076ad6c1e2b0fda05a
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]-190.1371164
predicted
DarkChem Lite v0.1.0
[M-H]-177.12845
predicted
DeepCCS 1.0 (2019)
[M+H]+191.2557164
predicted
DarkChem Lite v0.1.0
[M+H]+179.48647
predicted
DeepCCS 1.0 (2019)
[M+Na]+190.8055164
predicted
DarkChem Lite v0.1.0
[M+Na]+186.60933
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:42 / Updated at February 21, 2021 18:54