NAV

4-(2-AMINOETHYL)BENZENESULFONAMIDE

Identification

Generic Name
4-(2-AMINOETHYL)BENZENESULFONAMIDE
DrugBank Accession Number
DB08782
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 200.258
Monoisotopic: 200.061948328
Chemical Formula
C8H12N2O2S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCarbonic anhydrase 2Not AvailableHumans
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

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzenesulfonamides
Direct Parent
Benzenesulfonamides
Alternative Parents
Phenethylamines / Benzenesulfonyl compounds / 2-arylethylamines / Aralkylamines / Organosulfonamides / Aminosulfonyl compounds / Organopnictogen compounds / Organic oxides / Monoalkylamines / Hydrocarbon derivatives
Substituents
2-arylethylamine / Amine / Aminosulfonyl compound / Aralkylamine / Aromatic homomonocyclic compound / Benzenesulfonamide / Benzenesulfonyl group / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
WIA59Y34CJ
CAS number
Not Available
InChI Key
FXNSVEQMUYPYJS-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N2O2S/c9-6-5-7-1-3-8(4-2-7)13(10,11)12/h1-4H,5-6,9H2,(H2,10,11,12)
IUPAC Name
4-(2-aminoethyl)benzene-1-sulfonamide
SMILES
NCCC1=CC=C(C=C1)S(N)(=O)=O

References

General References
Not Available
PubChem Compound
169682
PubChem Substance
99445253
ChemSpider
148392
BindingDB
10861
ChEMBL
CHEMBL7087
ZINC
ZINC000000056629
PDBe Ligand
ZYX
PDB Entries
2nng

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility2.13 mg/mLALOGPS
logP-0.06ALOGPS
logP-0.31Chemaxon
logS-2ALOGPS
pKa (Strongest Acidic)10.5Chemaxon
pKa (Strongest Basic)9.62Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area86.18 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity51.44 m3·mol-1Chemaxon
Polarizability20.44 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9963
Blood Brain Barrier+0.9669
Caco-2 permeable-0.6163
P-glycoprotein substrateNon-substrate0.8165
P-glycoprotein inhibitor INon-inhibitor0.9505
P-glycoprotein inhibitor IINon-inhibitor0.8637
Renal organic cation transporterNon-inhibitor0.7981
CYP450 2C9 substrateNon-substrate0.8037
CYP450 2D6 substrateNon-substrate0.8561
CYP450 3A4 substrateNon-substrate0.7277
CYP450 1A2 substrateNon-inhibitor0.8646
CYP450 2C9 inhibitorNon-inhibitor0.91
CYP450 2D6 inhibitorNon-inhibitor0.9064
CYP450 2C19 inhibitorNon-inhibitor0.9025
CYP450 3A4 inhibitorNon-inhibitor0.9181
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7748
Ames testNon AMES toxic0.8126
CarcinogenicityNon-carcinogens0.8358
BiodegradationNot ready biodegradable0.9353
Rat acute toxicity1.8531 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8472
hERG inhibition (predictor II)Non-inhibitor0.9183
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-MSsplash10-0089-7900000000-bed3166e84dc4da64252
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0900000000-6baaff9c021ab7118a33
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f89-0940000000-411b2bb40b23a29fe824
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9300000000-3a3218bd5a7ccb033643
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pb9-0900000000-d3ef9ca2f9a4e9b05ef7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-c22062d55e51edb31e0f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f6x-9700000000-318e33ffffa4c563798c
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-149.6868098
predicted
DarkChem Lite v0.1.0
[M-H]-139.46394
predicted
DeepCCS 1.0 (2019)
[M+H]+150.4808098
predicted
DarkChem Lite v0.1.0
[M+H]+143.29128
predicted
DeepCCS 1.0 (2019)
[M+Na]+149.9632098
predicted
DarkChem Lite v0.1.0
[M+Na]+152.44484
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Carbonic anhydrase 2
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Essential for bone resorption and osteoclast differentiation (By similarity). Reversible hydration of carbon dioxide. Can hydrate cyanamide to urea. Involved in the regulation of fluid secretion in...
Gene Name
CA2
Uniprot ID
P00918
Uniprot Name
Carbonic anhydrase 2
Molecular Weight
29245.895 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. [Article]

Drug created at September 15, 2010 21:34 / Updated at June 12, 2020 16:52