Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 8-anilinonaphthalene-1-sulfonic acid
- DrugBank Accession Number
- DB04474
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 8-anilinonaphthalene-1-sulfonic acid (DB04474)
- Weight
- Average: 299.344
Monoisotopic: 299.061613977 - Chemical Formula
- C16H13NO3S
- Synonyms
- 1-(phenylamino)-8-naphthalenesulfonic acid
- 1-Anilino-8-naphthalenesulfonate
- 1-anilino-8-naphthalenesulfonic acid
- 8-Anilino-1-naphthalene sulfonic acid
- 8-anilinonaphthalene-1-sulphonic acid
- External IDs
- NSC-1746
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism AFatty acid-binding protein, liver inhibitorHumans UProtein S100-A7 Not Available Humans UUDP-N-acetylglucosamine 1-carboxyvinyltransferase Not Available Enterobacter cloacae subsp. cloacae (strain ATCC 13047 / DSM 30054 / NBRC 13535 / NCDC 279-56) - 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as 1-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 1-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Naphthalenes
- Sub Class
- Naphthalene sulfonic acids and derivatives
- Direct Parent
- 1-naphthalene sulfonates
- Alternative Parents
- 1-naphthalene sulfonic acids and derivatives / 1-sulfo,2-unsubstituted aromatic compounds / Aniline and substituted anilines / Sulfonyls / Organosulfonic acids / Secondary amines / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1-naphthalene sulfonate / 1-naphthalene sulfonic acid or derivatives / 1-sulfo,2-unsubstituted aromatic compound / Amine / Aniline or substituted anilines / Aromatic homopolycyclic compound / Arylsulfonic acid or derivatives / Hydrocarbon derivative / Monocyclic benzene moiety / Organic nitrogen compound
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- naphthalenesulfonic acid, aminonaphthalene (CHEBI:39708)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 630I4V6051
- CAS number
- 82-76-8
- InChI Key
- FWEOQOXTVHGIFQ-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)
- IUPAC Name
- 8-(phenylamino)naphthalene-1-sulfonic acid
- SMILES
- OS(=O)(=O)C1=CC=CC2=CC=CC(NC3=CC=CC=C3)=C12
References
- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0061854
- KEGG Compound
- C11326
- PubChem Compound
- 1369
- PubChem Substance
- 46506849
- ChemSpider
- 1328
- BindingDB
- 60927
- ChEBI
- 39708
- ChEMBL
- CHEMBL285527
- ZINC
- ZINC000001532216
- PDBe Ligand
- 2AN
- Wikipedia
- 8-Anilinonaphthalene-1-sulfonic_acid
- PDB Entries
- 1eyn / 1ow4 / 1txc / 2ans / 2wor / 3cfn / 3pxf / 3pxq / 3pxz / 3py1 … show 13 more
Clinical Trials
- Clinical Trials
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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 0.0151 mg/mL ALOGPS logP 1.54 ALOGPS logP 2.11 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) -2 Chemaxon pKa (Strongest Basic) -0.083 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 66.4 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 81.62 m3·mol-1 Chemaxon Polarizability 30.35 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8424 Blood Brain Barrier + 0.921 Caco-2 permeable - 0.5497 P-glycoprotein substrate Non-substrate 0.868 P-glycoprotein inhibitor I Non-inhibitor 0.8795 P-glycoprotein inhibitor II Non-inhibitor 0.8475 Renal organic cation transporter Non-inhibitor 0.8974 CYP450 2C9 substrate Non-substrate 0.7461 CYP450 2D6 substrate Non-substrate 0.7033 CYP450 3A4 substrate Non-substrate 0.6791 CYP450 1A2 substrate Non-inhibitor 0.8343 CYP450 2C9 inhibitor Inhibitor 0.5977 CYP450 2D6 inhibitor Non-inhibitor 0.9332 CYP450 2C19 inhibitor Inhibitor 0.7044 CYP450 3A4 inhibitor Non-inhibitor 0.9718 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8271 Ames test Non AMES toxic 0.916 Carcinogenicity Carcinogens 0.7995 Biodegradation Not ready biodegradable 0.9802 Rat acute toxicity 1.2827 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8746 hERG inhibition (predictor II) Non-inhibitor 0.8041
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 167.1834669 predictedDarkChem Lite v0.1.0 [M-H]- 166.82607 predictedDeepCCS 1.0 (2019) [M+H]+ 167.6475669 predictedDarkChem Lite v0.1.0 [M+H]+ 169.18407 predictedDeepCCS 1.0 (2019) [M+Na]+ 166.7409669 predictedDarkChem Lite v0.1.0 [M+Na]+ 175.62358 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Plays a role in lipoprotein-mediated cholesterol uptake in hepatocytes (PubMed:25732850). Binds cholesterol (PubMed:25732850). Binds free fatty acids and their coenzyme A derivatives, bilirubin, and some other small molecules in the cytoplasm. May be involved in intracellular lipid transport (By similarity)
- Specific Function
- antioxidant activity
- Gene Name
- FABP1
- Uniprot ID
- P07148
- Uniprot Name
- Fatty acid-binding protein, liver
- Molecular Weight
- 14208.34 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Not Available
- Specific Function
- calcium ion binding
- Gene Name
- S100A7
- Uniprot ID
- P31151
- Uniprot Name
- Protein S100-A7
- Molecular Weight
- 11470.87 Da
References
- 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]
- Kind
- Protein
- Organism
- Enterobacter cloacae subsp. cloacae (strain ATCC 13047 / DSM 30054 / NBRC 13535 / NCDC 279-56)
- Pharmacological action
- Unknown
- General Function
- Cell wall formation. Adds enolpyruvyl to UDP-N-acetylglucosamine (PubMed:20392080, PubMed:22378791). Target for the antibiotic fosfomycin.
- Specific Function
- UDP-N-acetylglucosamine 1-carboxyvinyltransferase activity
- Gene Name
- murA
- Uniprot ID
- P33038
- Uniprot Name
- UDP-N-acetylglucosamine 1-carboxyvinyltransferase
- Molecular Weight
- 44776.16 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. [Article]
- 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]
- 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]
Carriers
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Lipid transport protein in adipocytes. Binds both long chain fatty acids and retinoic acid. Delivers long-chain fatty acids and retinoic acid to their cognate receptors in the nucleus
- Specific Function
- fatty acid binding
- Gene Name
- FABP4
- Uniprot ID
- P15090
- Uniprot Name
- Fatty acid-binding protein, adipocyte
- Molecular Weight
- 14718.815 Da
References
- 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]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Thyroid hormone-binding protein. Probably transports thyroxine from the bloodstream to the brain
- Specific Function
- hormone activity
- Gene Name
- TTR
- Uniprot ID
- P02766
- Uniprot Name
- Transthyretin
- Molecular Weight
- 15886.88 Da
References
- 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 August 26, 2024 19:22