NAV

Diphenadione

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

Identification

Generic Name
Diphenadione
DrugBank Accession Number
DB13347
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 340.378
Monoisotopic: 340.109944375
Chemical Formula
C23H16O3
Synonyms
  • Diphenadione
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Pharmacology

Indication

Not Available

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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.
DrugInteraction
Integrate drug-drug
interactions in your software
AbametapirThe serum concentration of Diphenadione can be increased when it is combined with Abametapir.
AbciximabThe risk or severity of bleeding can be increased when Abciximab is combined with Diphenadione.
AceclofenacThe risk or severity of bleeding and hemorrhage can be increased when Aceclofenac is combined with Diphenadione.
AcemetacinThe risk or severity of bleeding and hemorrhage can be increased when Diphenadione is combined with Acemetacin.
AcenocoumarolThe risk or severity of bleeding can be increased when Acenocoumarol is combined with Diphenadione.
Food Interactions
  • Avoid herbs and supplements with anticoagulant/antiplatelet activity. Examples include garlic, ginger, bilberry, danshen, piracetam, and ginkgo biloba.

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Categories

ATC Codes
B01AA10 — Diphenadione
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Diphenylmethanes
Direct Parent
Diphenylmethanes
Alternative Parents
Indanediones / Aryl alkyl ketones / Beta-diketones / Organic oxides / Hydrocarbon derivatives
Substituents
1,3-dicarbonyl compound / 1,3-diketone / Aromatic homopolycyclic compound / Aryl alkyl ketone / Aryl ketone / Carbonyl group / Diphenylmethane / Hydrocarbon derivative / Indane / Indanedione
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
diarylmethane (CHEBI:81896) / Pesticides (C18698)
Affected organisms
Not Available

Chemical Identifiers

UNII
54CA01C6JX
CAS number
82-66-6
InChI Key
JYGLAHSAISAEAL-UHFFFAOYSA-N
InChI
InChI=1S/C23H16O3/c24-21-17-13-7-8-14-18(17)22(25)20(21)23(26)19(15-9-3-1-4-10-15)16-11-5-2-6-12-16/h1-14,19-20H
IUPAC Name
2-(2,2-diphenylacetyl)-2,3-dihydro-1H-indene-1,3-dione
SMILES
O=C(C(C1=CC=CC=C1)C1=CC=CC=C1)C1C(=O)C2=CC=CC=C2C1=O

References

General References
Not Available
KEGG Compound
C18698
ChemSpider
6463
ChEBI
81896
ChEMBL
CHEMBL1413199
ZINC
ZINC000100044649
Wikipedia
Diphenadione

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

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

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.000755 mg/mLALOGPS
logP4.46ALOGPS
logP4.78Chemaxon
logS-5.6ALOGPS
pKa (Strongest Acidic)4.18Chemaxon
pKa (Strongest Basic)-7.4Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area51.21 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity99.8 m3·mol-1Chemaxon
Polarizability35.39 Å3Chemaxon
Number of Rings4Chemaxon
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/MSsplash10-00r6-0905000000-8105ed76cc2c57720e35
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0903000000-3da13ccd94a8121a9162
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-014j-0901000000-44128f9df2d31eec39f6
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kr-0809000000-4231adee6cecdb72894b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-4900000000-ce7debf34879939bee57
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00mk-1900000000-0fa7248af1ba8595b185
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]-195.3858252
predicted
DarkChem Lite v0.1.0
[M-H]-173.99925
predicted
DeepCCS 1.0 (2019)
[M+H]+196.2660252
predicted
DarkChem Lite v0.1.0
[M+H]+176.35725
predicted
DeepCCS 1.0 (2019)
[M+Na]+195.5929252
predicted
DarkChem Lite v0.1.0
[M+Na]+183.57994
predicted
DeepCCS 1.0 (2019)

Enzymes

Details1. Cytochrome P450 3A4
Kind
Protein
Organism
Humans
Pharmacological action
No
Actions
Substrate
General Function
Vitamin d3 25-hydroxylase activity
Specific Function
Cytochromes P450 are a group of heme-thiolate monooxygenases. In liver microsomes, this enzyme is involved in an NADPH-dependent electron transport pathway. It performs a variety of oxidation react...
Gene Name
CYP3A4
Uniprot ID
P08684
Uniprot Name
Cytochrome P450 3A4
Molecular Weight
57342.67 Da
References
  1. Zimmerlin A, Trunzer M, Faller B: CYP3A time-dependent inhibition risk assessment validated with 400 reference drugs. Drug Metab Dispos. 2011 Jun;39(6):1039-46. doi: 10.1124/dmd.110.037911. Epub 2011 Mar 7. [Article]

Drug created at June 23, 2017 20:40 / Updated at February 21, 2021 18:54