4-(2-Aminoethyl)Benzenesulfonyl Fluoride

Identification

Name
4-(2-Aminoethyl)Benzenesulfonyl Fluoride
Accession Number
DB07347
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
External IDs
Not Available
Product Ingredients
Not Available
Approved Prescription Products
Not Available
Approved Generic Prescription Products
Not Available
Approved Over the Counter Products
Not Available
Unapproved/Other Products
Not Available
International/Other Brands
Not Available
Brand mixtures
Not Available
Categories
UNII
Not Available
CAS number
34284-75-8
Weight
Average: 203.234
Monoisotopic: 203.041627464
Chemical Formula
C8H10FNO2S
InChI Key
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGlyceraldehyde-3-phosphate dehydrogenaseNot AvailableHuman
UV-type proton ATPase subunit B, brain isoformNot AvailableHuman
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
DrugInteractionDrug group
AbacavirThe serum concentration of Abacavir can be decreased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved, Investigational
AlfuzosinThe serum concentration of Alfuzosin can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved, Investigational
AlprazolamThe serum concentration of Alprazolam can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved, Illicit, Investigational
Ambroxol acefyllinateThe serum concentration of Ambroxol acefyllinate can be decreased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Experimental
AmineptineThe serum concentration of Amineptine can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Illicit, Withdrawn
AminophyllineThe serum concentration of Aminophylline can be decreased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
AmitriptylineThe serum concentration of Amitriptyline can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
AtorvastatinThe serum concentration of Atorvastatin can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
BoceprevirThe serum concentration of 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE can be decreased when it is combined with Boceprevir.Withdrawn
BromocriptineThe serum concentration of Bromocriptine can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved, Investigational
CabergolineThe serum concentration of Cabergoline can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
CarbamazepineThe metabolism of 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE can be increased when combined with Carbamazepine.Approved, Investigational
ChlorotrianiseneThe serum concentration of Chlorotrianisene can be decreased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Withdrawn
CisaprideThe serum concentration of Cisapride can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved, Investigational, Withdrawn
ClarithromycinThe therapeutic efficacy of Clarithromycin can be decreased when used in combination with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
ClomipramineThe serum concentration of Clomipramine can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved, Vet Approved
Conjugated estrogensThe serum concentration of Conjugated Equine Estrogens can be decreased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
CyclobenzaprineThe serum concentration of Cyclobenzaprine can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
CyclophosphamideThe risk or severity of adverse effects can be increased when 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE is combined with Cyclophosphamide.Approved, Investigational
CyclosporineThe serum concentration of Cyclosporine can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved, Investigational, Vet Approved
DelavirdineThe serum concentration of Delavirdine can be decreased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
DesipramineThe serum concentration of Desipramine can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
DienestrolThe serum concentration of Dienestrol can be decreased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
DiethylstilbestrolThe serum concentration of Diethylstilbestrol can be decreased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
DigoxinThe serum concentration of Digoxin can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
DihydroergotamineThe serum concentration of Dihydroergotamine can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
DiltiazemThe metabolism of Diltiazem can be decreased when combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
DosulepinThe serum concentration of Dosulepin can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
DoxepinThe serum concentration of Doxepin can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
DyphyllineThe serum concentration of Dyphylline can be decreased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
EnfuvirtideThe serum concentration of Enfuvirtide can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved, Investigational
Ergoloid mesylateThe serum concentration of Ergoloid mesylate can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
ErgonovineThe serum concentration of Ergonovine can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
ErgotamineThe serum concentration of Ergotamine can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
EsmirtazapineThe serum concentration of Esmirtazapine can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Investigational
EstradiolThe serum concentration of Estradiol can be decreased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved, Investigational, Vet Approved
EstramustineThe serum concentration of Estramustine can be decreased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
Estrogens, esterifiedThe serum concentration of Estrogens, esterified can be decreased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
Estrone sulfateThe serum concentration of Estrone sulfate can be decreased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
Ethinyl EstradiolThe serum concentration of Ethinyl Estradiol can be decreased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
EtravirineThe serum concentration of Etravirine can be decreased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
GarlicThe serum concentration of 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE can be decreased when it is combined with Garlic.Approved
HexestrolThe serum concentration of Hexestrol can be decreased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Withdrawn
ImipramineThe serum concentration of Imipramine can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
LovastatinThe serum concentration of Lovastatin can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved, Investigational
MestranolThe serum concentration of Mestranol can be decreased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
MethallenestrilThe serum concentration of Methallenestril can be decreased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Experimental
MidazolamThe serum concentration of Midazolam can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved, Illicit
MirtazapineThe serum concentration of Mirtazapine can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
NefazodoneThe serum concentration of Nefazodone can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved, Withdrawn
NortriptylineThe serum concentration of Nortriptyline can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
OpipramolThe serum concentration of Opipramol can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Investigational
PethidineThe risk or severity of adverse effects can be increased when 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE is combined with Pethidine.Approved
PimozideThe serum concentration of Pimozide can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
ProtriptylineThe serum concentration of Protriptyline can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
RiociguatThe serum concentration of Riociguat can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
RosuvastatinThe serum concentration of Rosuvastatin can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
SildenafilThe serum concentration of Sildenafil can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved, Investigational
SimeprevirThe serum concentration of Simeprevir can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
SimvastatinThe serum concentration of Simvastatin can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
St. John's WortThe metabolism of 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE can be increased when combined with St. John's Wort.Nutraceutical
Synthetic Conjugated Estrogens, AThe serum concentration of Synthetic Conjugated Estrogens, A can be decreased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
TacrolimusThe metabolism of Tacrolimus can be decreased when combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved, Investigational
TemsirolimusThe risk or severity of adverse effects can be increased when 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE is combined with Temsirolimus.Approved
TheophyllineThe serum concentration of Theophylline can be decreased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
TianeptineThe serum concentration of Tianeptine can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
TipranavirThe serum concentration of 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE can be decreased when it is combined with Tipranavir.Approved, Investigational
TriazolamThe serum concentration of Triazolam can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
TrimipramineThe serum concentration of Trimipramine can be increased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
Valproic AcidThe serum concentration of Valproic Acid can be decreased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved, Investigational
VerapamilThe metabolism of Verapamil can be decreased when combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
ZidovudineThe serum concentration of Zidovudine can be decreased when it is combined with 4-(2-AMINOETHYL)BENZENESULFONYL FLUORIDE.Approved
Food Interactions
Not Available

References

Synthesis Reference
Not Available
General References
Not Available
External Links
PubChem Compound
1701
PubChem Substance
99443818
ChemSpider
1638
BindingDB
50398077
ChEMBL
CHEMBL1096339
HET
AES
Wikipedia
AEBSF
ATC Codes
Not Available
AHFS Codes
Not Available
PDB Entries
Not Available
FDA label
Not Available
MSDS
Not Available

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not 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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
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 )

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted LC-MS/MS Spectrum - 10V, PositivePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 20V, PositivePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 40V, PositivePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 10V, NegativePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 20V, NegativePredicted LC-MS/MSNot Available
Predicted LC-MS/MS Spectrum - 40V, NegativePredicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of chemical entities 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.
Kingdom
Chemical entities
Super Class
Organic compounds
Class
Benzenoids
Sub Class
Benzene and substituted derivatives
Direct Parent
Phenethylamines
Alternative Parents
Benzenesulfonyl compounds / 2-arylethylamines / Aralkylamines / Sulfonyls / Sulfonyl fluorides / Organosulfonic acids and derivatives / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives
Substituents
Phenethylamine / Benzenesulfonyl group / 2-arylethylamine / Aralkylamine / Organic sulfonic acid or derivatives / Organosulfonic acid or derivatives / Sulfonyl fluoride / Sulfonyl halide / Sulfonyl / Organonitrogen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not 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 tran...
Gene Name
GAPDH
Uniprot ID
P04406
Uniprot Name
Glyceraldehyde-3-phosphate dehydrogenase
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
Uniprot Name
V-type proton ATPase subunit B, brain isoform
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 ]
Drug created on September 15, 2010 15:20 / Updated on September 01, 2017 11:39