NAV

N-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}ACETAMIDE

Identification

Generic Name
N-{2-[4-(AMINOSULFONYL)PHENYL]ETHYL}ACETAMIDE
DrugBank Accession Number
DB08155
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 242.295
Monoisotopic: 242.072513014
Chemical Formula
C10H14N2O3S
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCarbonic anhydrase 1Not AvailableHumans
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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as n-acetyl-2-arylethylamines. These are compounds containing an acetamide group that is N-linked to an arylethylamine.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Carboxylic acid derivatives
Direct Parent
N-acetyl-2-arylethylamines
Alternative Parents
Benzenesulfonamides / Benzenesulfonyl compounds / Organosulfonamides / Aminosulfonyl compounds / Secondary carboxylic acid amides / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aminosulfonyl compound / Aromatic homomonocyclic compound / Benzenesulfonamide / Benzenesulfonyl group / Benzenoid / Carbonyl group / Hydrocarbon derivative / Monocyclic benzene moiety / N-acetyl-2-arylethylamine / Organic nitrogen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
SL3TT94T4C
CAS number
Not Available
InChI Key
IIMGUEXQORZTID-UHFFFAOYSA-N
InChI
InChI=1S/C10H14N2O3S/c1-8(13)12-7-6-9-2-4-10(5-3-9)16(11,14)15/h2-5H,6-7H2,1H3,(H,12,13)(H2,11,14,15)
IUPAC Name
N-[2-(4-sulfamoylphenyl)ethyl]acetamide
SMILES
CC(=O)NCCC1=CC=C(C=C1)S(N)(=O)=O

References

General References
Not Available
PubChem Compound
745994
PubChem Substance
99444626
ChemSpider
652268
ZINC
ZINC000000188952
PDBe Ligand
M25
PDB Entries
2nmx / 2nns / 5r4m / 5r8c / 8b72

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 Solubility1.29 mg/mLALOGPS
logP0.13ALOGPS
logP-0.19Chemaxon
logS-2.3ALOGPS
pKa (Strongest Acidic)10.22Chemaxon
pKa (Strongest Basic)-1.6Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area89.26 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity60.89 m3·mol-1Chemaxon
Polarizability24.64 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9954
Blood Brain Barrier+0.9844
Caco-2 permeable-0.6791
P-glycoprotein substrateNon-substrate0.6637
P-glycoprotein inhibitor INon-inhibitor0.962
P-glycoprotein inhibitor IINon-inhibitor0.8888
Renal organic cation transporterNon-inhibitor0.8427
CYP450 2C9 substrateNon-substrate0.6648
CYP450 2D6 substrateNon-substrate0.8591
CYP450 3A4 substrateNon-substrate0.7023
CYP450 1A2 substrateNon-inhibitor0.922
CYP450 2C9 inhibitorNon-inhibitor0.876
CYP450 2D6 inhibitorNon-inhibitor0.8543
CYP450 2C19 inhibitorNon-inhibitor0.8272
CYP450 3A4 inhibitorNon-inhibitor0.9268
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8344
Ames testNon AMES toxic0.8262
CarcinogenicityNon-carcinogens0.8315
BiodegradationNot ready biodegradable0.868
Rat acute toxicity2.0439 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.981
hERG inhibition (predictor II)Non-inhibitor0.9452
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-MSsplash10-01ox-4910000000-a3f5282239ca8ee84e7d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0ugm-0690000000-a65051baf8436d2f1a1c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-6090000000-ede16f8f7ead73dba6fe
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-9440000000-eb67ed2ede760042553d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0arr-0970000000-f3dff263c1b71efdf03f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004l-9000000000-862848721657d748c2b1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-bfd0e78ec4561e59ede2
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]-159.4829524
predicted
DarkChem Lite v0.1.0
[M-H]-148.32668
predicted
DeepCCS 1.0 (2019)
[M+H]+160.3168524
predicted
DarkChem Lite v0.1.0
[M+H]+150.68471
predicted
DeepCCS 1.0 (2019)
[M+Na]+159.8519524
predicted
DarkChem Lite v0.1.0
[M+Na]+157.2295
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Carbonic anhydrase 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Reversible hydration of carbon dioxide. Can hydrates cyanamide to urea.
Gene Name
CA1
Uniprot ID
P00915
Uniprot Name
Carbonic anhydrase 1
Molecular Weight
28870.0 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. [Article]
Details2. 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 21:28 / Updated at June 12, 2020 16:52