Dimefline

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

Identification

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Name
Dimefline
Accession Number
DB13482
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
9WII5M0DU3
CAS number
1165-48-6
Weight
Average: 323.392
Monoisotopic: 323.15214354
Chemical Formula
C20H21NO3
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
ChemSpider
2969
ChEBI
135374
ChEMBL
CHEMBL519364
Wikipedia
Dimefline
ATC Codes
R07AB08 — Dimefline

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.0373 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
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available
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

Taxonomy

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
7-methoxyflavonoid-skeleton / Flavone / Chromone / Benzopyran / 1-benzopyran / Anisole / Alkyl aryl ether / Pyranone / Aralkylamine / Benzenoid
show 17 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Drug created on June 23, 2017 14:42 / Updated on June 04, 2019 07:53