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

Identification

Name
N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE
Accession Number
DB07944
Description
Not Available
Type
Small Molecule
Groups
Experimental
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Structure
Thumb
Weight
Average: 384.472
Monoisotopic: 384.138187275
Chemical Formula
C20H22N3O3S
Synonyms
Not Available

Pharmacology

Indication
Not Available
Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
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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
Learn about our commercial Adverse Effects data.
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Toxicity
Not Available
Affected organisms
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 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
show 7 more
Substituents
Alkyl aryl ether / Amine / Aminopyridine / Aminosulfonyl compound / Aromatic heteromonocyclic compound / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / Ether / Heteroaromatic compound
show 22 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
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

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 Solubility0.000572 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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

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. [PubMed:10592235]

Drug created on September 15, 2010 15:27 / Updated on June 12, 2020 10:52

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