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Identification
NameN-(6-Aminohexyl)-5-Chloro-1-Naphthalenesulfonamide
Accession NumberDB04513  (EXPT03246)
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: 340.868
Monoisotopic: 340.101226323
Chemical FormulaC16H21ClN2O2S
InChI KeyIDEHCMNLNCJQST-UHFFFAOYSA-N
InChI
InChI=1S/C16H21ClN2O2S/c17-15-9-5-8-14-13(15)7-6-10-16(14)22(20,21)19-12-4-2-1-3-11-18/h5-10,19H,1-4,11-12,18H2
IUPAC Name
N-(6-aminohexyl)-5-chloronaphthalene-1-sulfonamide
SMILES
NCCCCCCNS(=O)(=O)C1=CC=CC2=C1C=CC=C2Cl
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 sulfonic acid or derivatives
  • Naphthalene sulfonamide
  • 1-naphthalene sulfonamide
  • Benzenesulfonamide
  • Chlorobenzene
  • Aryl halide
  • Aryl chloride
  • Aminosulfonyl compound
  • Sulfonyl
  • Sulfonic acid derivative
  • Sulfonamide
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Primary aliphatic amine
  • Amine
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
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+1.0
Blood Brain Barrier+0.919
Caco-2 permeable-0.6341
P-glycoprotein substrateNon-substrate0.6029
P-glycoprotein inhibitor INon-inhibitor0.8692
P-glycoprotein inhibitor IINon-inhibitor0.8383
Renal organic cation transporterNon-inhibitor0.6567
CYP450 2C9 substrateNon-substrate0.7941
CYP450 2D6 substrateNon-substrate0.8113
CYP450 3A4 substrateNon-substrate0.5902
CYP450 1A2 substrateInhibitor0.9106
CYP450 2C9 substrateInhibitor0.8948
CYP450 2D6 substrateInhibitor0.8931
CYP450 2C19 substrateInhibitor0.8994
CYP450 3A4 substrateInhibitor0.796
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8558
Ames testNon AMES toxic0.6788
CarcinogenicityNon-carcinogens0.8076
BiodegradationNot ready biodegradable0.9964
Rat acute toxicity2.3994 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6281
hERG inhibition (predictor II)Non-inhibitor0.5848
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.00172 mg/mLALOGPS
logP2.49ALOGPS
logP2.45ChemAxon
logS-5.3ALOGPS
pKa (Strongest Acidic)9.72ChemAxon
pKa (Strongest Basic)10.38ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area72.19 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity91.03 m3·mol-1ChemAxon
Polarizability36.12 Å3ChemAxon
Number of Rings2ChemAxon
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. Calmodulin

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Calmodulin P62158 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. Troponin C, slow skeletal and cardiac muscles

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Troponin C, slow skeletal and cardiac muscles P63316 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

3. Troponin I, cardiac muscle

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Troponin I, cardiac muscle P19429 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