NAV

Arsanilic acid

Identification

Generic Name
Arsanilic acid
DrugBank Accession Number
DB03006
Background

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]

Type
Small Molecule
Groups
Experimental, Vet approved
Structure
MOL SDF PDB SMILES InChI
Similar Structures
Weight
Average: 217.0542
Monoisotopic: 216.972014544
Chemical Formula
C6H8AsNO3
Synonyms
  • (p-aminophenyl)arsonic acid
  • 4-aminobenzenearsonic acid
  • 4-Aminophenylarsonic acid
  • 4-Aminophenylarsonsäure
  • 4-arsanilic acid
  • Arsanilic acid
  • Arsanilsäure
  • atoxylic acid
  • p-arsanilic acid
External IDs
  • AS 101

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
Target Actions Organism
ULysozyme C Not Available Humans
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/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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
Chemical TaxonomyProvided byClassyfire
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
Amine/Aniline or substituted anilines/Aromatic homomonocyclic compound/Hydrocarbon derivative/Organic metalloid salt/Organic nitrogen compound/Organic oxide/Organic oxygen compound/Organic salt/Organoarsenic compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
organoarsonic acid (CHEBI:49477)
Affected organisms
Not Available

Chemical Identifiers

UNII
UDX9AKS7GM
CAS number
98-50-0
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

References

一般引用
Not Available
PubChem Compound
7389
PubChem Substance
46508500
ChemSpider
7111
ChEBI
49477
ChEMBL
CHEMBL351769
PDBe Ligand
ASR
Wikipedia
Arsanilic_acid
PDB Entries
1n4f

Clinical Trials

Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count
2 Suspended Treatment Acute Myeloid Leukemia/Myelodysplastic Syndrome 1
2 Terminated Treatment Atopic Dermatitis 1
2 Terminated Treatment Chemotherapy-Induced Thrombocytopenia 1
2 Unknown Status Treatment Alopecia 1
2 Unknown Status Treatment External Genital Warts 1
2 Withdrawn Treatment Mild to Moderate Psoriasis 1
1 Completed Treatment Human Immunodeficiency Virus (HIV) Infections 1
1, 2 Completed Treatment Condylomata Acuminata/Wart; External Genital Organs 1
1, 2 Completed Treatment Neovascular Age-Related Macular Degeneration (nAMD) 1
Not Available Completed Treatment Human Immunodeficiency Virus (HIV) Infections 3

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
Property Value Source
Water Solubility 11.0 mg/mL ALOGPS
logP -0.42 ALOGPS
logP -0.17 Chemaxon
logS -1.3 ALOGPS
pKa (Strongest Acidic) 3.95 Chemaxon
pKa (Strongest Basic) 2.73 Chemaxon
Physiological Charge -1 Chemaxon
Hydrogen Acceptor Count 4 Chemaxon
Hydrogen Donor Count 3 Chemaxon
Polar Surface Area 83.55 Å2 Chemaxon
Rotatable Bond Count 1 Chemaxon
Refractivity 36.75 m3·mol-1 Chemaxon
Polarizability 16.28 Å3 Chemaxon
Number of Rings 1 Chemaxon
Bioavailability 1 Chemaxon
Rule of Five Yes Chemaxon
Ghose Filter No Chemaxon
Veber's Rule No Chemaxon
MDDR-like规则 No Chemaxon
Predicted ADMET Features
Property Value Probability
Human Intestinal Absorption + 0.6659
Blood Brain Barrier + 0.8643
Caco-2 permeable - 0.5292
P-glycoprotein substrate Non-substrate 0.8603
P-glycoprotein inhibitor I Non-inhibitor 0.9804
P-glycoprotein inhibitor II Non-inhibitor 0.9897
Renal organic cation transporter Non-inhibitor 0.929
CYP450 2C9 substrate Non-substrate 0.824
CYP450 2D6 substrate Non-substrate 0.8209
CYP450 3A4 substrate Non-substrate 0.7607
CYP450 1A2 substrate Non-inhibitor 0.7044
CYP450 2C9 inhibitor Non-inhibitor 0.946
CYP450 2D6 inhibitor Non-inhibitor 0.9492
CYP450 2C19 inhibitor Non-inhibitor 0.9278
CYP450 3A4 inhibitor Non-inhibitor 0.9412
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9499
Ames test Non AMES toxic 0.759
Carcinogenicity Non-carcinogens 0.5105
Biodegradation Not ready biodegradable 0.9666
Rat acute toxicity 1.9021 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9293
hERG inhibition (predictor II) Non-inhibitor 0.9399
ADMET data is predicted usingadmetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
Spectrum Spectrum Type Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available

Targets

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Details 1.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
分子量
16536.885 Da
References
  1. Overington JP, Al-Lazikani B,霍普金斯艾尔:有多少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]
  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. [Article]

Drug created at June 13, 2005 13:24 / Updated at February 21, 2021 18:51