NAV

1-N-(4-SULFAMOYLPHENYL-ETHYL)-2,4,6-TRIMETHYLPYRIDINIUM

Identification

Generic Name
1-N-(4-SULFAMOYLPHENYL-ETHYL)-2,4,6-TRIMETHYLPYRIDINIUM
DrugBank Accession Number
DB04763
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 305.415
Monoisotopic: 305.132373616
Chemical Formula
C16H21N2O2S
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
Not Available
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
Benzenesulfonyl compounds / Methylpyridines / Pyridinium derivatives / Organosulfonamides / Heteroaromatic compounds / Aminosulfonyl compounds / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides
show 2 more
Substituents
Aminosulfonyl compound / Aromatic heteromonocyclic compound / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / Heteroaromatic compound / Hydrocarbon derivative / Methylpyridine / Organic cation / Organic nitrogen compound
show 12 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
UXBCHTZINZNVRG-UHFFFAOYSA-N
InChI
InChI=1S/C16H21N2O2S/c1-12-10-13(2)18(14(3)11-12)9-8-15-4-6-16(7-5-15)21(17,19)20/h4-7,10-11H,8-9H2,1-3H3,(H2,17,19,20)/q+1
IUPAC Name
2,4,6-trimethyl-1-[2-(4-sulfamoylphenyl)ethyl]pyridin-1-ium
SMILES
CC1=CC(C)=[N+](CCC2=CC=C(C=C2)S(N)(=O)=O)C(C)=C1

References

General References
Not Available
PubChem Compound
5289159
PubChem Substance
46504996
ChemSpider
4451176
BindingDB
11641
ChEMBL
CHEMBL1184499
ZINC
ZINC000012504500
PDBe Ligand
PIU
PDB Entries
1ze8

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 Solubility0.000152 mg/mLALOGPS
logP-1.3ALOGPS
logP-2.7Chemaxon
logS-6.4ALOGPS
pKa (Strongest Acidic)10.3Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area64.04 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity86.31 m3·mol-1Chemaxon
Polarizability34.14 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8845
Blood Brain Barrier+0.9732
Caco-2 permeable-0.5964
P-glycoprotein substrateNon-substrate0.6957
P-glycoprotein inhibitor INon-inhibitor0.9017
P-glycoprotein inhibitor IINon-inhibitor0.7518
Renal organic cation transporterNon-inhibitor0.6006
CYP450 2C9 substrateNon-substrate0.7299
CYP450 2D6 substrateNon-substrate0.7731
CYP450 3A4 substrateNon-substrate0.5306
CYP450 1A2 substrateNon-inhibitor0.8164
CYP450 2C9 inhibitorNon-inhibitor0.5642
CYP450 2D6 inhibitorInhibitor0.5135
CYP450 2C19 inhibitorInhibitor0.6317
CYP450 3A4 inhibitorInhibitor0.684
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.727
Ames testNon AMES toxic0.6807
CarcinogenicityNon-carcinogens0.8612
BiodegradationNot ready biodegradable0.9669
Rat acute toxicity2.3169 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8153
hERG inhibition (predictor II)Non-inhibitor0.5445
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-MSsplash10-00di-1980000000-d58edda5efa00ea6a082
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]-174.12059
predicted
DeepCCS 1.0 (2019)
[M+H]+176.49696
predicted
DeepCCS 1.0 (2019)
[M+Na]+184.35216
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

Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52