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Identification
Name1-Anilino-8-Naphthalene Sulfonate
Accession NumberDB04474  (EXPT00103)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 299.344
Monoisotopic: 299.061613977
Chemical FormulaC16H13NO3S
InChI KeyInChIKey=FWEOQOXTVHGIFQ-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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassAcenes and Derivatives
SubclassNaphthalenes
Direct parentNaphthalenes
Alternative parentsBenzene and Substituted Derivatives; Sulfonyls; Sulfonic Acids; Organic Sulfites; Polyamines; Secondary Amines
Substituentsbenzene; sulfonic acid; sulfonic acid derivative; organic sulfite; sulfonyl; secondary 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 + 0.8424
Blood Brain Barrier + 0.921
Caco-2 permeable - 0.5497
P-glycoprotein substrate Non-substrate 0.868
P-glycoprotein inhibitor I Non-inhibitor 0.8795
P-glycoprotein inhibitor II Non-inhibitor 0.8475
Renal organic cation transporter Non-inhibitor 0.8974
CYP450 2C9 substrate Non-substrate 0.7461
CYP450 2D6 substrate Non-substrate 0.7033
CYP450 3A4 substrate Non-substrate 0.6791
CYP450 1A2 substrate Non-inhibitor 0.8343
CYP450 2C9 substrate Inhibitor 0.5977
CYP450 2D6 substrate Non-inhibitor 0.9332
CYP450 2C19 substrate Inhibitor 0.7044
CYP450 3A4 substrate Non-inhibitor 0.9718
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8271
Ames test Non AMES toxic 0.916
Carcinogenicity Carcinogens 0.7995
Biodegradation Not ready biodegradable 0.9802
Rat acute toxicity 1.2827 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8746
hERG inhibition (predictor II) Non-inhibitor 0.8041
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.51e-02 g/lALOGPS
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 area66.4ChemAxon
rotatable bond count3ChemAxon
refractivity81.62ChemAxon
polarizability30.34ChemAxon
number of rings3ChemAxon
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 Compound1369
PubChem Substance46506849
ChemSpider1328
ChEBI39708
ChEMBL
HET2AN
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

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

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

Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:24