NAV

Naphthalene Trisulfonate

Identification

Generic Name
Naphthalene Trisulfonate
DrugBank Accession Number
DB04409
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 365.336
Monoisotopic: 364.909568828
Chemical Formula
C10H5O9S3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UFibroblast growth factor 1Not AvailableHumans
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
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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
PubChem Compound
4437
PubChem Substance
46506834
ChemSpider
4284
BindingDB
50103242
ChEBI
44434
PDBe Ligand
NTS
PDB Entries
1rml

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.356 mg/mLALOGPS
logP-0.69ALOGPS
logP0.51Chemaxon
logS-3.1ALOGPS
pKa (Strongest Acidic)-3.3Chemaxon
Physiological Charge-3Chemaxon
Hydrogen Acceptor Count9Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area171.6 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity71.01 m3·mol-1Chemaxon
Polarizability30.29 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8738
Blood Brain Barrier+0.9435
Caco-2 permeable-0.6144
P-glycoprotein substrateNon-substrate0.8348
P-glycoprotein inhibitor INon-inhibitor0.8577
P-glycoprotein inhibitor IINon-inhibitor0.8894
Renal organic cation transporterNon-inhibitor0.8809
CYP450 2C9 substrateNon-substrate0.784
CYP450 2D6 substrateNon-substrate0.771
CYP450 3A4 substrateNon-substrate0.6606
CYP450 1A2 substrateNon-inhibitor0.6599
CYP450 2C9 inhibitorInhibitor0.556
CYP450 2D6 inhibitorNon-inhibitor0.9134
CYP450 2C19 inhibitorInhibitor0.5446
CYP450 3A4 inhibitorNon-inhibitor0.892
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8011
Ames testAMES toxic0.6102
CarcinogenicityCarcinogens 0.761
BiodegradationReady biodegradable0.624
Rat acute toxicity1.8262 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8599
hERG inhibition (predictor II)Non-inhibitor0.8716
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-162.75356
predicted
DeepCCS 1.0 (2019)
[M+H]+165.11156
predicted
DeepCCS 1.0 (2019)
[M+Na]+171.58733
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Fibroblast growth factor 1
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
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. 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]
  3. 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