Arsanilic acid

Targets (1)

Identification

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Name
Arsanilic acid
Accession Number
DB03006  (EXPT00575)
Type
Small Molecule
Groups
Experimental, Vet approved
Description

An arsenical which has been used as a feed additive for enteric conditions in pigs and poultry. It causes blindness and is ototoxic and nephrotoxic in animals. [PubChem]

Structure
Thumb
Similar Structures
Synonyms
  • (p-aminophenyl)arsonic acid
  • 4-aminobenzenearsonic acid
  • 4-Aminophenylarsonic acid
  • 4-Aminophenylarsonsäure
  • 4-arsanilic acid
  • Arsanilsäure
  • atoxylic acid
  • p-arsanilic acid
External IDs
AS 101
Categories
UNII
UDX9AKS7GM
CAS number
98-50-0
Weight
Average: 217.0542
Monoisotopic: 216.972014544
Chemical Formula
C6H8AsNO3
InChI Key
XKNKHVGWJDPIRJ-UHFFFAOYSA-N
InChI
InChI=1S/C6H8AsNO3/c8-6-3-1-5(2-4-6)7(9,10)11/h1-4H,8H2,(H2,9,10,11)
IUPAC Name
(4-aminophenyl)arsonic acid
SMILES
NC1=CC=C(C=C1)[As](O)(O)=O

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
ULysozyme CNot AvailableHumans
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
PubChem Compound
7389
PubChem Substance
46508500
ChemSpider
7111
ChEBI
49477
ChEMBL
CHEMBL351769
HET
ASR
Wikipedia
Arsanilic_acid
PDB Entries
1n4f

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
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility11.0 mg/mLALOGPS
logP-0.42ALOGPS
logP-0.17ChemAxon
logS-1.3ALOGPS
pKa (Strongest Acidic)3.95ChemAxon
pKa (Strongest Basic)2.73ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area83.55 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity36.75 m3·mol-1ChemAxon
Polarizability16.29 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.6659
Blood Brain Barrier+0.8643
Caco-2 permeable-0.5292
P-glycoprotein substrateNon-substrate0.8603
P-glycoprotein inhibitor INon-inhibitor0.9804
P-glycoprotein inhibitor IINon-inhibitor0.9897
Renal organic cation transporterNon-inhibitor0.929
CYP450 2C9 substrateNon-substrate0.824
CYP450 2D6 substrateNon-substrate0.8209
CYP450 3A4 substrateNon-substrate0.7607
CYP450 1A2 substrateNon-inhibitor0.7044
CYP450 2C9 inhibitorNon-inhibitor0.946
CYP450 2D6 inhibitorNon-inhibitor0.9492
CYP450 2C19 inhibitorNon-inhibitor0.9278
CYP450 3A4 inhibitorNon-inhibitor0.9412
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9499
Ames testNon AMES toxic0.759
CarcinogenicityNon-carcinogens0.5105
BiodegradationNot ready biodegradable0.9666
Rat acute toxicity1.9021 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9293
hERG inhibition (predictor II)Non-inhibitor0.9399
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 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

Taxonomy

Description
This compound belongs to the class of organic compounds known as aniline and substituted anilines. These are organic compounds containing an aminobenzene moiety.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Aniline and substituted anilines
Direct Parent
Aniline and substituted anilines
Alternative Parents
Pentaorganoarsanes / Oxygen-containing organoarsenic compounds / Organic metalloid salts / Primary amines / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Aniline or substituted anilines / Pentaorganoarsane / Oxygen-containing organoarsenic compound / Organic metalloid salt / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Organic oxide / Hydrocarbon derivative / Organic salt
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
organoarsonic acid (CHEBI:49477)

Targets

Details1. Lysozyme C
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Lysozyme activity
Specific Function
Lysozymes have primarily a bacteriolytic function; those in tissues and body fluids are associated with the monocyte-macrophage system and enhance the activity of immunoagents.
Gene Name
LYZ
Uniprot ID
P61626
Uniprot Name
Lysozyme C
Molecular Weight
16536.885 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. [PubMed:17139284]
  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. [PubMed:17016423]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on November 02, 2018 05:27