NAV

N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE

Identification

Generic Name
N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE
DrugBank Accession Number
DB07944
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 384.472
Monoisotopic: 384.138187275
Chemical Formula
C20H22N3O3S
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
UProthrombinNot 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 Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
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 sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Sulfanilides
Direct Parent
Sulfanilides
Alternative Parents
Benzenesulfonamides / Benzenesulfonyl compounds / Phenol ethers / Phenoxy compounds / Alkyl aryl ethers / Secondary alkylarylamines / Toluenes / Aminopyridines and derivatives / Organosulfonamides / Pyridinium derivatives
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Substituents
Alkyl aryl ether / Amine / Aminopyridine / Aminosulfonyl compound / Aromatic heteromonocyclic compound / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / Ether / Heteroaromatic compound
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Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
MPTWCWHNLVMCRW-UHFFFAOYSA-O
InChI
InChI=1S/C20H21N3O3S/c1-16-13-18(23-27(24,25)20-5-3-2-4-6-20)15-19(14-16)26-12-11-22-17-7-9-21-10-8-17/h2-10,13-15,23H,11-12H2,1H3,(H,21,22)/p+1
IUPAC Name
4-{[2-(3-benzenesulfonamido-5-methylphenoxy)ethyl]amino}pyridin-1-ium
SMILES
CC1=CC(OCCNC2=CC=[NH+]C=C2)=CC(NS(=O)(=O)C2=CC=CC=C2)=C1

References

General References
Not Available
PubChem Compound
448955
PubChem Substance
99444415
ChemSpider
395605
PDBe Ligand
I48
PDB Entries
1uvt

Clinical Trials

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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 Solubility0.000572 mg/mLALOGPS
logP1.09ALOGPS
logP1.84Chemaxon
logS-5.9ALOGPS
pKa (Strongest Acidic)7.68Chemaxon
pKa (Strongest Basic)8.85Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area81.57 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity107.78 m3·mol-1Chemaxon
Polarizability41.99 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8987
Blood Brain Barrier+0.7299
Caco-2 permeable-0.6223
P-glycoprotein substrateNon-substrate0.6467
P-glycoprotein inhibitor IInhibitor0.5165
P-glycoprotein inhibitor IIInhibitor0.6486
Renal organic cation transporterNon-inhibitor0.728
CYP450 2C9 substrateNon-substrate0.6099
CYP450 2D6 substrateNon-substrate0.8072
CYP450 3A4 substrateNon-substrate0.521
CYP450 1A2 substrateNon-inhibitor0.6321
CYP450 2C9 inhibitorInhibitor0.5413
CYP450 2D6 inhibitorNon-inhibitor0.8369
CYP450 2C19 inhibitorInhibitor0.554
CYP450 3A4 inhibitorInhibitor0.6486
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8783
Ames testNon AMES toxic0.6127
CarcinogenicityNon-carcinogens0.7667
BiodegradationNot ready biodegradable0.9881
Rat acute toxicity2.0888 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5266
hERG inhibition (predictor II)Inhibitor0.6411
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 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-183.9529
predicted
DeepCCS 1.0 (2019)
[M+H]+186.3109
predicted
DeepCCS 1.0 (2019)
[M+Na]+193.10558
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Prothrombin
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Thrombospondin receptor activity
Specific Function
Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C. Functions in blood homeostas...
Gene Name
F2
Uniprot ID
P00734
Uniprot Name
Prothrombin
Molecular Weight
70036.295 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 21:27 / Updated at June 12, 2020 16:52