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Identification
Name1-Anilino-8-Naphthalene Sulfonate
Accession NumberDB04474  (EXPT00103)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 299.344
Monoisotopic: 299.061613977
Chemical FormulaC16H13NO3S
InChI KeyFWEOQOXTVHGIFQ-UHFFFAOYSA-N
InChI
InChI=1S/C16H13NO3S/c18-21(19,20)15-11-5-7-12-6-4-10-14(16(12)15)17-13-8-2-1-3-9-13/h1-11,17H,(H,18,19,20)
IUPAC Name
8-(phenylamino)naphthalene-1-sulfonic acid
SMILES
OS(=O)(=O)C1=C2C(NC3=CC=CC=C3)=CC=CC2=CC=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as 1-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 1-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 Parent1-naphthalene sulfonic acids and derivatives
Alternative Parents
Substituents
  • 1-naphthalene sulfonate
  • 1-naphthalene sulfonic acid or derivatives
  • Naphthalene sulfonate
  • 1-sulfo,2-unsubstituted aromatic compound
  • Arylsulfonic acid or derivatives
  • Aniline
  • Monocyclic benzene moiety
  • Sulfonyl
  • Sulfonic acid derivative
  • Sulfonic acid
  • Secondary amine
  • Hydrocarbon derivative
  • Organosulfur compound
  • Organonitrogen compound
  • Amine
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External Descriptors
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
PropertyValueProbability
Human Intestinal Absorption+0.8424
Blood Brain Barrier+0.921
Caco-2 permeable-0.5497
P-glycoprotein substrateNon-substrate0.868
P-glycoprotein inhibitor INon-inhibitor0.8795
P-glycoprotein inhibitor IINon-inhibitor0.8475
Renal organic cation transporterNon-inhibitor0.8974
CYP450 2C9 substrateNon-substrate0.7461
CYP450 2D6 substrateNon-substrate0.7033
CYP450 3A4 substrateNon-substrate0.6791
CYP450 1A2 substrateNon-inhibitor0.8343
CYP450 2C9 substrateInhibitor0.5977
CYP450 2D6 substrateNon-inhibitor0.9332
CYP450 2C19 substrateInhibitor0.7044
CYP450 3A4 substrateNon-inhibitor0.9718
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8271
Ames testNon AMES toxic0.916
CarcinogenicityCarcinogens 0.7995
BiodegradationNot ready biodegradable0.9802
Rat acute toxicity1.2827 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8746
hERG inhibition (predictor II)Non-inhibitor0.8041
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0151 mg/mLALOGPS
logP1.54ALOGPS
logP2.11ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)-2ChemAxon
pKa (Strongest Basic)-0.083ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.4 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity81.62 m3·mol-1ChemAxon
Polarizability30.34 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. UDP-N-acetylglucosamine 1-carboxyvinyltransferase

Kind: protein

Organism: Enterobacter cloacae subsp. cloacae (strain ATCC 13047 / DSM 30054 / NBRC 13535 / NCDC 279-56)

Pharmacological action: unknown

Components

Name UniProt ID Details
UDP-N-acetylglucosamine 1-carboxyvinyltransferase P33038 Details

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
  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
  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

2. Protein S100-A7

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Protein S100-A7 P31151 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

Carriers

1. Fatty acid-binding protein, adipocyte

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Fatty acid-binding protein, adipocyte P15090 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. Transthyretin

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Transthyretin P02766 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 June 13, 2005 07:24 / Updated on September 16, 2013 17:24