You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on DrugBank.
Identification
NameN-(6-Aminohexyl)-5-Chloro-1-Naphthalenesulfonamide
Accession NumberDB04513  (EXPT03246)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot 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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassAcenes and Derivatives
SubclassNaphthalenes
Direct parentNaphthalenes
Alternative parentsBenzenesulfonamides; Chlorobenzenes; Aryl Chlorides; Sulfonyls; Sulfonamides; Polyamines; Monoalkylamines; Organochlorides
Substituentschlorobenzene; aryl halide; aryl chloride; benzene; sulfonic acid derivative; sulfonyl; sulfonamide; polyamine; organochloride; amine; organohalogen; primary amine; primary aliphatic 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 + 1.0
Blood Brain Barrier + 0.919
Caco-2 permeable - 0.6341
P-glycoprotein substrate Non-substrate 0.6029
P-glycoprotein inhibitor I Non-inhibitor 0.8692
P-glycoprotein inhibitor II Non-inhibitor 0.8383
Renal organic cation transporter Non-inhibitor 0.6567
CYP450 2C9 substrate Non-substrate 0.7941
CYP450 2D6 substrate Non-substrate 0.8113
CYP450 3A4 substrate Non-substrate 0.5902
CYP450 1A2 substrate Inhibitor 0.9106
CYP450 2C9 substrate Inhibitor 0.8948
CYP450 2D6 substrate Inhibitor 0.8931
CYP450 2C19 substrate Inhibitor 0.8994
CYP450 3A4 substrate Inhibitor 0.796
CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8558
Ames test Non AMES toxic 0.6788
Carcinogenicity Non-carcinogens 0.8076
Biodegradation Not ready biodegradable 0.9964
Rat acute toxicity 2.3994 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.6281
hERG inhibition (predictor II) Non-inhibitor 0.5848
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.72e-03 g/lALOGPS
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 area72.19ChemAxon
rotatable bond count7ChemAxon
refractivity91.03ChemAxon
polarizability36.12ChemAxon
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 Compound5681
PubChem Substance46506532
ChemSpider5479
HETWW7
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

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