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Identification
NameNaphthalene Trisulfonate
Accession NumberDB04409  (EXPT02393)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 365.336
Monoisotopic: 364.909568828
Chemical FormulaC10H5O9S3
InChI KeyZPBSAMLXSQCSOX-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
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Fibroblast growth factor 1ProteinunknownNot AvailableHumanP05230 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as 2-naphthalene sulfonic acids and derivatives. These are organic aromatic compounds that contain a naphthalene moiety that carries a sulfonic acid group (or a derivative thereof) at the 2-position. Naphthalene is a bicyclic compound that is made up of two fused benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassNaphthalenes
Sub ClassNaphthalene sulfonic acids and derivatives
Direct Parent2-naphthalene sulfonic acids and derivatives
Alternative Parents
Substituents
  • 2-naphthalene sulfonate
  • 1-naphthalene sulfonate
  • 2-naphthalene sulfonic acid or derivatives
  • 1-naphthalene sulfonic acid or derivatives
  • Naphthalene sulfonate
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • Sulfonyl
  • Sulfonic acid derivative
  • Sulfonic acid
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organic anion
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors

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
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 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:24