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Identification
Name5-(DIMETHYLAMINO)-1-NAPHTHALENESULFONIC ACID(DANSYL ACID)
Accession NumberDB07376
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 251.302
Monoisotopic: 251.061613977
Chemical FormulaC12H13NO3S
InChI KeyBBEQQKBWUHCIOU-UHFFFAOYSA-N
InChI
InChI=1S/C12H13NO3S/c1-13(2)11-7-3-6-10-9(11)5-4-8-12(10)17(14,15)16/h3-8H,1-2H3,(H,14,15,16)
IUPAC Name
5-(dimethylamino)naphthalene-1-sulfonic acid
SMILES
CN(C)C1=C2C=CC=C(C2=CC=C1)S(O)(=O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassAcenes and Derivatives
SubclassNaphthalenes
Direct parentNaphthalenes
Alternative parentsBenzene and Substituted Derivatives; Sulfonic Acids; Sulfonyls; Organic Sulfites; Tertiary Amines; Polyamines
Substituentsbenzene; sulfonic acid; sulfonic acid derivative; organic sulfite; sulfonyl; tertiary amine; polyamine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 0.8784
Blood Brain Barrier + 0.9157
Caco-2 permeable - 0.5569
P-glycoprotein substrate Non-substrate 0.8102
P-glycoprotein inhibitor I Non-inhibitor 0.7193
P-glycoprotein inhibitor II Non-inhibitor 0.859
Renal organic cation transporter Non-inhibitor 0.8619
CYP450 2C9 substrate Non-substrate 0.6944
CYP450 2D6 substrate Non-substrate 0.7749
CYP450 3A4 substrate Non-substrate 0.5503
CYP450 1A2 substrate Non-inhibitor 0.6139
CYP450 2C9 substrate Non-inhibitor 0.5089
CYP450 2D6 substrate Non-inhibitor 0.9141
CYP450 2C19 substrate Inhibitor 0.6123
CYP450 3A4 substrate Non-inhibitor 0.8267
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5916
Ames test Non AMES toxic 0.8153
Carcinogenicity Carcinogens 0.8684
Biodegradation Not ready biodegradable 0.9898
Rat acute toxicity 2.0776 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8688
hERG inhibition (predictor II) Non-inhibitor 0.675
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.545ALOGPS
logP0.73ALOGPS
logP1.21ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)-1.9ChemAxon
pKa (Strongest Basic)4.89ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area57.61 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity67.56 m3·mol-1ChemAxon
Polarizability25.42 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound1792
PubChem Substance99443847
ChemSpider1726
HETANS
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Prothrombin

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Prothrombin P00734 Details

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

2. Coagulation factor VII

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Coagulation factor VII P08709 Details

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

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Drug created on September 15, 2010 15:20 / Updated on September 16, 2013 18:06