Explore a selection of our essential drug information below, or:
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
Structure for N-{3-METHYL-5-[2-(PYRIDIN-4-YLAMINO)-ETHOXY]-PHENYL}-BENZENESULFONAMIDE (DB07944)
- Weight
- Average: 384.472
Monoisotopic: 384.138187275 - Chemical Formula
- C20H22N3O3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism UProthrombin Not Available Humans - 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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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
- 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
- External Links
- PDB Entries
- 1uvt
Clinical Trials
- Clinical Trials
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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
Property Value Source Water Solubility 0.000572 mg/mL ALOGPS logP 1.09 ALOGPS logP 1.84 Chemaxon logS -5.9 ALOGPS pKa (Strongest Acidic) 7.68 Chemaxon pKa (Strongest Basic) 8.85 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 81.57 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 107.78 m3·mol-1 Chemaxon Polarizability 41.99 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8987 Blood Brain Barrier + 0.7299 Caco-2 permeable - 0.6223 P-glycoprotein substrate Non-substrate 0.6467 P-glycoprotein inhibitor I Inhibitor 0.5165 P-glycoprotein inhibitor II Inhibitor 0.6486 Renal organic cation transporter Non-inhibitor 0.728 CYP450 2C9 substrate Non-substrate 0.6099 CYP450 2D6 substrate Non-substrate 0.8072 CYP450 3A4 substrate Non-substrate 0.521 CYP450 1A2 substrate Non-inhibitor 0.6321 CYP450 2C9 inhibitor Inhibitor 0.5413 CYP450 2D6 inhibitor Non-inhibitor 0.8369 CYP450 2C19 inhibitor Inhibitor 0.554 CYP450 3A4 inhibitor Inhibitor 0.6486 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8783 Ames test Non AMES toxic 0.6127 Carcinogenicity Non-carcinogens 0.7667 Biodegradation Not ready biodegradable 0.9881 Rat acute toxicity 2.0888 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5266 hERG inhibition (predictor II) Inhibitor 0.6411
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 183.9529 predictedDeepCCS 1.0 (2019) [M+H]+ 186.3109 predictedDeepCCS 1.0 (2019) [M+Na]+ 193.10558 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General 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 homeostasis, inflammation and wound healing. Thrombin triggers the production of pro-inflammatory cytokines, such as MCP-1/CCL2 and IL8/CXCL8, in endothelial cells (PubMed:30568593, PubMed:9780208)
- Specific Function
- calcium ion binding
- Gene Name
- F2
- Uniprot ID
- P00734
- Uniprot Name
- Prothrombin
- Molecular Weight
- 70036.295 Da
References
- 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