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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
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Pharmacology
- Indication
- Not Available
- 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
- Toxicity
- Not Available
- Affected organisms
- 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
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
Phase Status Purpose Conditions Count 1 Completed Treatment Human Immunodeficiency Virus (HIV) Infections 1 1, 2 Completed Treatment Condylomata Acuminata / Wart; External Genital Organs 1 1, 2 Recruiting Treatment Neovascular Age-Related Macular Degeneration 1 2 Recruiting Treatment External Genital Warts 1 2 Suspended Treatment Leukemia Acute Myeloid Leukemia (AML) / Myelodysplastic Syndrome 1 2 Terminated Treatment Atopic Dermatitis (AD) 1 2 Terminated Treatment Chemotherapy Induced Thrombocytopenia 1 2 Unknown Status Treatment Alopecia 1 2 Withdrawn Treatment Mild to Moderate Psoriasis 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 16.29 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
- 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
- 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 January 02, 2020 05:09