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Identification
Name4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE
Accession NumberDB07347
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 203.234
Monoisotopic: 203.041627464
Chemical FormulaC8H10FNO2S
InChI KeyMGSKVZWGBWPBTF-UHFFFAOYSA-N
InChI
InChI=1S/C8H10FNO2S/c9-13(11,12)8-3-1-7(2-4-8)5-6-10/h1-4H,5-6,10H2
IUPAC Name
4-(2-aminoethyl)benzene-1-sulfonyl fluoride
SMILES
NCCC1=CC=C(C=C1)S(F)(=O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassPhenethylamines
Direct parentPhenethylamines
Alternative parentsSulfonyls; Sulfonyl Fluorides; Polyamines; Monoalkylamines
Substituentssulfonyl; sulfonyl halide; sulfonyl fluoride; polyamine; amine; primary amine; primary aliphatic amine; organonitrogen compound
Classification descriptionThis compound belongs to the phenethylamines. These are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.
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 + 0.9964
Blood Brain Barrier + 0.9656
Caco-2 permeable - 0.5451
P-glycoprotein substrate Non-substrate 0.8423
P-glycoprotein inhibitor I Non-inhibitor 0.8134
P-glycoprotein inhibitor II Non-inhibitor 0.8994
Renal organic cation transporter Non-inhibitor 0.738
CYP450 2C9 substrate Non-substrate 0.806
CYP450 2D6 substrate Non-substrate 0.7262
CYP450 3A4 substrate Non-substrate 0.6647
CYP450 1A2 substrate Inhibitor 0.9107
CYP450 2C9 substrate Non-inhibitor 0.907
CYP450 2D6 substrate Inhibitor 0.8932
CYP450 2C19 substrate Non-inhibitor 0.9025
CYP450 3A4 substrate Non-inhibitor 0.8309
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.584
Ames test Non AMES toxic 0.6704
Carcinogenicity Non-carcinogens 0.6092
Biodegradation Ready biodegradable 0.7533
Rat acute toxicity 2.4452 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.8499
hERG inhibition (predictor II) Non-inhibitor 0.7613
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility3.85e-01 g/lALOGPS
logP1.42ALOGPS
logP1.05ChemAxon
logS-2.7ALOGPS
pKa (strongest basic)9.28ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count3ChemAxon
hydrogen donor count1ChemAxon
polar surface area60.16ChemAxon
rotatable bond count3ChemAxon
refractivity48.85ChemAxon
polarizability19.28ChemAxon
number of rings1ChemAxon
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 Compound1701
PubChem Substance99443818
ChemSpider1638
HETAES
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Glyceraldehyde-3-phosphate dehydrogenase

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Glyceraldehyde-3-phosphate dehydrogenase P04406 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. V-type proton ATPase subunit B, brain isoform

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
V-type proton ATPase subunit B, brain isoform P21281 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