1-Naphthylamine-5-sulfonic acid
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Identification
- Generic Name
- 1-Naphthylamine-5-sulfonic acid
- DrugBank Accession Number
- DB07176
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 223.248
Monoisotopic: 223.030313849 - Chemical Formula
- C10H9NO3S
- Synonyms
- 1-Amino-5-naphthalenesufonic acid
- 1-Amino-5-sulfonaphthalene
- 5-Naphthylamine-1-sulfonic acid
- Laurent acid
- External IDs
- NSC-28691
- NSC-7553
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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 / Sulfonyls / Organosulfonic acids / Primary amines / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
- Substituents
- 1-naphthalene sulfonate / 1-naphthalene sulfonic acid or derivatives / 1-sulfo,2-unsubstituted aromatic compound / Amine / Aromatic homopolycyclic compound / Arylsulfonic acid or derivatives / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- W70WC365OD
- CAS number
- 84-89-9
- InChI Key
- DQNAQOYOSRJXFZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C10H9NO3S/c11-9-5-1-4-8-7(9)3-2-6-10(8)15(12,13)14/h1-6H,11H2,(H,12,13,14)
- IUPAC Name
- 5-aminonaphthalene-1-sulfonic acid
- SMILES
- NC1=C2C=CC=C(C2=CC=C1)S(O)(=O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6793
- PubChem Substance
- 99443647
- ChemSpider
- 6535
- BindingDB
- 50308731
- ChEMBL
- CHEMBL589370
- ZINC
- ZINC000001683633
- PDBe Ligand
- 5NS
- PDB Entries
- 3cft
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 1.14 mg/mL ALOGPS logP -0.92 ALOGPS logP 1.09 Chemaxon logS -2.3 ALOGPS pKa (Strongest Acidic) -1.9 Chemaxon pKa (Strongest Basic) 3.62 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 80.39 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 57.83 m3·mol-1 Chemaxon Polarizability 21.26 Å3 Chemaxon Number of Rings 2 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 + 0.8641 Blood Brain Barrier + 0.9114 Caco-2 permeable - 0.5481 P-glycoprotein substrate Non-substrate 0.8707 P-glycoprotein inhibitor I Non-inhibitor 0.9257 P-glycoprotein inhibitor II Non-inhibitor 0.9077 Renal organic cation transporter Non-inhibitor 0.9034 CYP450 2C9 substrate Non-substrate 0.8004 CYP450 2D6 substrate Non-substrate 0.6843 CYP450 3A4 substrate Non-substrate 0.6897 CYP450 1A2 substrate Non-inhibitor 0.8789 CYP450 2C9 inhibitor Inhibitor 0.5901 CYP450 2D6 inhibitor Non-inhibitor 0.9462 CYP450 2C19 inhibitor Inhibitor 0.6496 CYP450 3A4 inhibitor Non-inhibitor 0.9645 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9169 Ames test Non AMES toxic 0.9132 Carcinogenicity Carcinogens 0.7721 Biodegradation Not ready biodegradable 0.9814 Rat acute toxicity 1.2270 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9233 hERG inhibition (predictor II) Non-inhibitor 0.8203
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-05fu-1950000000-1834b4b7554669bb9af8 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00di-0190000000-b27681ac79006d20f631 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0090000000-53a00512593a28c900ed Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-05fr-0690000000-1d50e5b75ba950a9c6a0 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0190000000-f2d5811b76a9fba88929 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0fb9-0900000000-47df1f883fd8fde8d336 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-1900000000-8ba4c7d4625c1814f89a Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 150.7288737 predictedDarkChem Lite v0.1.0 [M-H]- 141.25526 predictedDeepCCS 1.0 (2019) [M+H]+ 151.1303737 predictedDarkChem Lite v0.1.0 [M+H]+ 143.61328 predictedDeepCCS 1.0 (2019) [M+Na]+ 150.2375 predictedDeepCCS 1.0 (2019)
Carriers
1. DetailsTransthyretin
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Identical protein binding
- Specific Function
- Thyroid hormone-binding protein. Probably transports thyroxine from the bloodstream to the brain.
- 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 September 15, 2010 21:19 / Updated at June 12, 2020 16:52