Identification
Name5-(DIMETHYLAMINO)-2-NAPHTHALENESULFONIC ACID
Accession NumberDB07684
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients 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
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 251.302
Monoisotopic: 251.061613977
Chemical FormulaC12H13NO3S
InChI KeyVENHBDIMAAXWKI-UHFFFAOYSA-N
InChI
InChI=1S/C12H13NO3S/c1-13(2)12-5-3-4-9-8-10(17(14,15)16)6-7-11(9)12/h3-8H,1-2H3,(H,14,15,16)
IUPAC Name
5-(dimethylamino)naphthalene-2-sulfonic acid
SMILES
CN(C)C1=C2C=CC(=CC2=CC=C1)S(O)(=O)=O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Tissue-type plasminogen activatorProteinunknownNot AvailableHumanP00750 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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.27 mg/mLALOGPS
logP0.9ALOGPS
logP1.21ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)-2ChemAxon
pKa (Strongest Basic)4.85ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area57.61 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity67.56 m3·mol-1ChemAxon
Polarizability25.66 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8784
Blood Brain Barrier+0.9157
Caco-2 permeable-0.5569
P-glycoprotein substrateNon-substrate0.8102
P-glycoprotein inhibitor INon-inhibitor0.7193
P-glycoprotein inhibitor IINon-inhibitor0.859
Renal organic cation transporterNon-inhibitor0.8619
CYP450 2C9 substrateNon-substrate0.6944
CYP450 2D6 substrateNon-substrate0.7749
CYP450 3A4 substrateNon-substrate0.5503
CYP450 1A2 substrateNon-inhibitor0.6139
CYP450 2C9 inhibitorNon-inhibitor0.5089
CYP450 2D6 inhibitorNon-inhibitor0.9141
CYP450 2C19 inhibitorInhibitor0.6123
CYP450 3A4 inhibitorNon-inhibitor0.8267
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5916
Ames testNon AMES toxic0.8153
CarcinogenicityCarcinogens 0.8684
BiodegradationNot ready biodegradable0.9898
Rat acute toxicity2.0776 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8688
hERG inhibition (predictor II)Non-inhibitor0.675
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted GC-MSPredicted GC-MS Spectrum - GC-MSNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities 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.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassNaphthalenes
Direct Parent2-naphthalene sulfonates
Alternative Parents2-naphthalene sulfonic acids and derivatives / 1-sulfo,2-unsubstituted aromatic compounds / Dialkylarylamines / Sulfonyls / Organosulfonic acids / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents2-naphthalene sulfonate / 2-naphthalene sulfonic acid or derivatives / Arylsulfonic acid or derivatives / 1-sulfo,2-unsubstituted aromatic compound / Dialkylarylamine / Tertiary aliphatic/aromatic amine / Organic sulfonic acid or derivatives / Organosulfonic acid or derivatives / Organosulfonic acid / Sulfonyl
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Serine-type endopeptidase activity
Specific Function:
Converts the abundant, but inactive, zymogen plasminogen to plasmin by hydrolyzing a single Arg-Val bond in plasminogen. By controlling plasmin-mediated proteolysis, it plays an important role in tissue remodeling and degradation, in cell migration and many other physiopathological events. Plays a direct role in facilitating neuronal migration.
Gene Name:
PLAT
Uniprot ID:
P00750
Uniprot Name:
Tissue-type plasminogen activator
Molecular Weight:
62916.495 Da
References
  1. 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 September 15, 2010 15:24 / Updated on September 01, 2017 11:43