Naphthalene Trisulfonate

Identification

Name
Naphthalene Trisulfonate
Accession Number
DB04409  (EXPT02393)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 365.336
Monoisotopic: 364.909568828
Chemical Formula
C10H5O9S3
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UFibroblast growth factor 1Not AvailableHuman
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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
4437
PubChem Substance
46506834
ChemSpider
4284
BindingDB
50103242
ChEBI
44434
HET
NTS
PDB Entries
1rml

Clinical Trials

Clinical Trials
Not Available

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
Polarizability30.31 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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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 sulfonic acid or derivatives / 2-naphthalene sulfonic acid or derivatives / 2-naphthalene sulfonate / 1-naphthalene sulfonate / Arylsulfonic acid or derivatives / 1-sulfo,2-unsubstituted aromatic compound / Organic sulfonic acid or derivatives / Organosulfonic acid or derivatives / Organosulfonic acid / Sulfonyl
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
naphthalenetrisulfonate (CHEBI:44434)

Targets

Kind
Protein
Organism
Human
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. [PubMed:17139284]
  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. [PubMed:17016423]
  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. [PubMed:10592235]

Drug created on June 13, 2005 07:24 / Updated on December 01, 2017 15:27