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IdentificationPharmacologyInteractionsReferencesTrialsEconomicsPropertiesSpectraTaxonomyArsanilic acid
Identification
- 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
Structure for Arsanilic acid (DB03006)
- 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
Target Actions Organism ULysozyme C Not Available Human - 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
Drug Interaction Acetyldigitoxin Acetyldigitoxin may decrease the cardiotoxic activities of Arsanilic acid. Acetyldigoxin Acetyldigoxin may decrease the cardiotoxic activities of Arsanilic acid. Ancestim The risk or severity of cytotoxicity can be increased when Ancestim is combined with Arsanilic acid. Cabazitaxel The risk or severity of adverse effects can be increased when Cabazitaxel is combined with Arsanilic acid. Cyclophosphamide Cyclophosphamide may increase the cardiotoxic activities of Arsanilic acid. Cymarin Cymarin may decrease the cardiotoxic activities of Arsanilic acid. Deslanoside Deslanoside may decrease the cardiotoxic activities of Arsanilic acid. Digitoxin Digitoxin may decrease the cardiotoxic activities of Arsanilic acid. Digoxin Digoxin may decrease the cardiotoxic activities of Arsanilic acid. Docetaxel The risk or severity of adverse effects can be increased when Docetaxel is combined with Arsanilic acid. - 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
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 16.29 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 Rule 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
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
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
- Kind
- Protein
- Organism
- Human
- 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
- 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]
- 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]
- 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 August 02, 2018 04:59