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Identification
Name4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE
Accession NumberDB07347
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
Categories
UNIINot Available
CAS numberNot Available
WeightAverage: 203.234
Monoisotopic: 203.041627464
Chemical FormulaC8H10FNO2S
InChI KeyInChIKey=MGSKVZWGBWPBTF-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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as phenethylamines. These are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenethylamines
Direct ParentPhenethylamines
Alternative Parents
Substituents
  • Phenethylamine
  • Aralkylamine
  • Sulfonyl
  • Sulfonyl halide
  • Sulfonyl fluoride
  • Sulfonic acid derivative
  • Hydrocarbon derivative
  • Primary amine
  • Organosulfur compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
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+0.9964
Blood Brain Barrier+0.9656
Caco-2 permeable-0.5451
P-glycoprotein substrateNon-substrate0.8423
P-glycoprotein inhibitor INon-inhibitor0.8134
P-glycoprotein inhibitor IINon-inhibitor0.8994
Renal organic cation transporterNon-inhibitor0.738
CYP450 2C9 substrateNon-substrate0.806
CYP450 2D6 substrateNon-substrate0.7262
CYP450 3A4 substrateNon-substrate0.6647
CYP450 1A2 substrateInhibitor0.9107
CYP450 2C9 inhibitorNon-inhibitor0.907
CYP450 2D6 inhibitorInhibitor0.8932
CYP450 2C19 inhibitorNon-inhibitor0.9025
CYP450 3A4 inhibitorNon-inhibitor0.8309
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.584
Ames testNon AMES toxic0.6704
CarcinogenicityNon-carcinogens0.6092
BiodegradationReady biodegradable0.7533
Rat acute toxicity2.4452 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8499
hERG inhibition (predictor II)Non-inhibitor0.7613
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.385 mg/mLALOGPS
logP1.42ALOGPS
logP1.05ChemAxon
logS-2.7ALOGPS
pKa (Strongest Basic)9.28ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area60.16 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity48.85 m3·mol-1ChemAxon
Polarizability19.28 Å3ChemAxon
Number of Rings1ChemAxon
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 ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug Interactions
Drug
AbacavirThe serum concentration of Abacavir can be decreased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
AlfuzosinThe serum concentration of Alfuzosin can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
AlprazolamThe serum concentration of Alprazolam can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
AmineptineThe serum concentration of Amineptine can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
AminophyllineThe serum concentration of Aminophylline can be decreased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
AmitriptylineThe serum concentration of Amitriptyline can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
AtorvastatinThe serum concentration of Atorvastatin can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
BoceprevirThe serum concentration of 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE can be decreased when it is combined with Boceprevir.
BromocriptineThe serum concentration of Bromocriptine can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
CabergolineThe serum concentration of Cabergoline can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
CarbamazepineThe metabolism of 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE can be increased when combined with Carbamazepine.
CisaprideThe serum concentration of Cisapride can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
ClarithromycinThe therapeutic efficacy of Clarithromycin can be decreased when used in combination with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
ClomipramineThe serum concentration of Clomipramine can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
CyclobenzaprineThe serum concentration of Cyclobenzaprine can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
CyclophosphamideThe risk or severity of adverse effects can be increased when 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE is combined with Cyclophosphamide.
CyclosporineThe serum concentration of Cyclosporine can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
DelavirdineThe serum concentration of Delavirdine can be decreased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
DesipramineThe serum concentration of Desipramine can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
DigoxinThe serum concentration of Digoxin can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
DihydroergotamineThe serum concentration of Dihydroergotamine can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
DosulepinThe serum concentration of Dosulepin can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
DoxepinThe serum concentration of Doxepin can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
DyphyllineThe serum concentration of Dyphylline can be decreased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
EnfuvirtideThe serum concentration of Enfuvirtide can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
Ergoloid mesylateThe serum concentration of Ergoloid mesylate can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
ErgonovineThe serum concentration of Ergonovine can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
ErgotamineThe serum concentration of Ergotamine can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
EsmirtazapineThe serum concentration of Esmirtazapine can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
EtravirineThe serum concentration of Etravirine can be decreased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
GarlicThe serum concentration of 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE can be decreased when it is combined with Garlic.
ImipramineThe serum concentration of Imipramine can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
LovastatinThe serum concentration of Lovastatin can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
MidazolamThe serum concentration of Midazolam can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
MirtazapineThe serum concentration of Mirtazapine can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
NefazodoneThe serum concentration of Nefazodone can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
NortriptylineThe serum concentration of Nortriptyline can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
PethidineThe risk or severity of adverse effects can be increased when 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE is combined with Pethidine.
PimozideThe serum concentration of Pimozide can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
ProtriptylineThe serum concentration of Protriptyline can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
RiociguatThe serum concentration of Riociguat can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
RosuvastatinThe serum concentration of Rosuvastatin can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
SildenafilThe serum concentration of Sildenafil can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
SimeprevirThe serum concentration of Simeprevir can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
SimvastatinThe serum concentration of Simvastatin can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
St. John's WortThe metabolism of 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE can be increased when combined with St. John's Wort.
TacrolimusThe metabolism of Tacrolimus can be decreased when combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
TemsirolimusThe risk or severity of adverse effects can be increased when 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE is combined with Temsirolimus.
TheophyllineThe serum concentration of Theophylline can be decreased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
TianeptineThe serum concentration of Tianeptine can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
TipranavirThe serum concentration of 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE can be decreased when it is combined with Tipranavir.
TriazolamThe serum concentration of Triazolam can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
TrimipramineThe serum concentration of Trimipramine can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
ZidovudineThe serum concentration of Zidovudine can be decreased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.
Food InteractionsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Peptidyl-cysteine s-nitrosylase activity
Specific Function:
Has both glyceraldehyde-3-phosphate dehydrogenase and nitrosylase activities, thereby playing a role in glycolysis and nuclear functions, respectively. Participates in nuclear events including transcription, RNA transport, DNA replication and apoptosis. Nuclear functions are probably due to the nitrosylase activity that mediates cysteine S-nitrosylation of nuclear target proteins such as SIRT1,...
Gene Name:
GAPDH
Uniprot ID:
P04406
Molecular Weight:
36053.0 Da
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:10592235 ]
Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Proton-transporting atpase activity, rotational mechanism
Specific Function:
Non-catalytic subunit of the peripheral V1 complex of vacuolar ATPase. V-ATPase is responsible for acidifying a variety of intracellular compartments in eukaryotic cells.
Gene Name:
ATP6V1B2
Uniprot ID:
P21281
Molecular Weight:
56500.21 Da
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:10592235 ]
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Drug created on September 15, 2010 15:20 / Updated on August 17, 2016 12:24