Identification
- Generic Name
- Naphthalene Trisulfonate
- DrugBank Accession Number
- DB04409
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Naphthalene Trisulfonate (DB04409)
- Weight
- Average: 365.336
Monoisotopic: 364.909568828 - Chemical Formula
- C10H5O9S3
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UFibroblast growth factor 1 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.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
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as 2-naphthalene sulfonates. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group at the 2-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
- 2-naphthalene sulfonates
- Alternative Parents
- 2-naphthalene sulfonic acids and derivatives / 1-naphthalene sulfonic acids and derivatives / 1-naphthalene sulfonates / 1-sulfo,2-unsubstituted aromatic compounds / Sulfonyls / Organosulfonic acids / Organic oxides / Hydrocarbon derivatives / Organic anions
- Substituents
- 1-naphthalene sulfonate / 1-naphthalene sulfonic acid or derivatives / 1-sulfo,2-unsubstituted aromatic compound / 2-naphthalene sulfonate / 2-naphthalene sulfonic acid or derivatives / Aromatic homopolycyclic compound / Arylsulfonic acid or derivatives / Hydrocarbon derivative / Organic anion / Organic oxide
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- naphthalenetrisulfonate (CHEBI:44434)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ZPBSAMLXSQCSOX-UHFFFAOYSA-K
- InChI
- InChI=1S/C10H8O9S3/c11-20(12,13)7-1-2-9-6(3-7)4-8(21(14,15)16)5-10(9)22(17,18)19/h1-5H,(H,11,12,13)(H,14,15,16)(H,17,18,19)/p-3
- IUPAC Name
- naphthalene-1,3,6-trisulfonate
- SMILES
- [O-]S(=O)(=O)C1=CC2=C(C=C1)C(=CC(=C2)S([O-])(=O)=O)S([O-])(=O)=O
References
- General References
- Not Available
- External Links
- PDB Entries
- 1rml
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 0.356 mg/mL ALOGPS logP -0.69 ALOGPS logP 0.51 Chemaxon logS -3.1 ALOGPS pKa (Strongest Acidic) -3.3 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 9 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 171.6 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 71.01 m3·mol-1 Chemaxon Polarizability 30.29 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 + 0.8738 Blood Brain Barrier + 0.9435 Caco-2 permeable - 0.6144 P-glycoprotein substrate Non-substrate 0.8348 P-glycoprotein inhibitor I Non-inhibitor 0.8577 P-glycoprotein inhibitor II Non-inhibitor 0.8894 Renal organic cation transporter Non-inhibitor 0.8809 CYP450 2C9 substrate Non-substrate 0.784 CYP450 2D6 substrate Non-substrate 0.771 CYP450 3A4 substrate Non-substrate 0.6606 CYP450 1A2 substrate Non-inhibitor 0.6599 CYP450 2C9 inhibitor Inhibitor 0.556 CYP450 2D6 inhibitor Non-inhibitor 0.9134 CYP450 2C19 inhibitor Inhibitor 0.5446 CYP450 3A4 inhibitor Non-inhibitor 0.892 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8011 Ames test AMES toxic 0.6102 Carcinogenicity Carcinogens 0.761 Biodegradation Ready biodegradable 0.624 Rat acute toxicity 1.8262 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8599 hERG inhibition (predictor II) Non-inhibitor 0.8716
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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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- S100 protein binding
- Specific Function
- Plays an important role in the regulation of cell survival, cell division, angiogenesis, cell differentiation and cell migration. Functions as potent mitogen in vitro.
- Gene Name
- FGF1
- Uniprot ID
- P05230
- Uniprot Name
- Fibroblast growth factor 1
- Molecular Weight
- 17459.58 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]
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52