NAV

(3,4-Dihydroxy-Phenyl)-Triphenyl-Arsonium

Identification

Generic Name
(3,4-Dihydroxy-Phenyl)-Triphenyl-Arsonium
DrugBank Accession Number
DB02086
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 415.336
Monoisotopic: 415.067926301
Chemical Formula
C24H20AsO2
Synonyms
Not Available
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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
UGag-Pol polyproteinNot 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

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as catechols. These are compounds containing a 1,2-benzenediol moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Phenols
Sub Class
Benzenediols
Direct Parent
Catechols
Alternative Parents
1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Benzene and substituted derivatives / Oxygen-containing organoarsenic compounds / Organic metalloid salts / Organopnictogen compounds / Organooxygen compounds / Hydrocarbon derivatives / Organic cations
Substituents
1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Aromatic homomonocyclic compound / Catechol / Hydrocarbon derivative / Monocyclic benzene moiety / Organic cation / Organic metalloid salt / Organic oxygen compound / Organic salt
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
polyatomic cation, arsonium ion (CHEBI:30287)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
AYGYLFIDAXGERM-UHFFFAOYSA-O
InChI
InChI=1S/C24H19AsO2/c26-23-17-16-22(18-24(23)27)25(19-10-4-1-5-11-19,20-12-6-2-7-13-20)21-14-8-3-9-15-21/h1-18H,(H-,26,27)/p+1
IUPAC Name
(3,4-dihydroxyphenyl)triphenylarsanium
SMILES
OC1=CC=C(C=C1O)[As+](C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
5460502
PubChem Substance
46507157
ChemSpider
4574013
ChEBI
30287
PDBe Ligand
TTO
PDB Entries
1hyz

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.000287 mg/mLALOGPS
logP6.52ALOGPS
logP6.59Chemaxon
logS-6.2ALOGPS
pKa (Strongest Acidic)8.04Chemaxon
pKa (Strongest Basic)-6.4Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area40.46 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity105.86 m3·mol-1Chemaxon
Polarizability40.54 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption-0.9009
Blood Brain Barrier+0.645
Caco-2 permeable+0.7198
P-glycoprotein substrateNon-substrate0.6695
P-glycoprotein inhibitor INon-inhibitor0.9665
P-glycoprotein inhibitor IINon-inhibitor0.9795
Renal organic cation transporterNon-inhibitor0.8795
CYP450 2C9 substrateNon-substrate0.7821
CYP450 2D6 substrateNon-substrate0.8509
CYP450 3A4 substrateNon-substrate0.6264
CYP450 1A2 substrateNon-inhibitor0.6408
CYP450 2C9 inhibitorNon-inhibitor0.5962
CYP450 2D6 inhibitorNon-inhibitor0.8806
CYP450 2C19 inhibitorNon-inhibitor0.6649
CYP450 3A4 inhibitorNon-inhibitor0.9166
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5846
Ames testNon AMES toxic0.8003
CarcinogenicityNon-carcinogens0.8129
BiodegradationNot ready biodegradable0.5962
Rat acute toxicity2.3988 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9623
hERG inhibition (predictor II)Non-inhibitor0.7168
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4r-0009100000-68d4b9c644a03d4bc21d
Chromatographic Properties
Collision Cross Sections (CCS)
Not Available

Targets

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Details1. Gag-Pol polyprotein
Kind
Protein
Organism
Not Available
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
Gene Name
gag-pol
Uniprot ID
P12497
Uniprot Name
Gag-Pol polyprotein
Molecular Weight
161787.87 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52