3-{[(4-methylphenyl)sulfonyl]amino}propyl pyridin-4-ylcarbamate
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Identification
- Generic Name
- 3-{[(4-methylphenyl)sulfonyl]amino}propyl pyridin-4-ylcarbamate
- DrugBank Accession Number
- DB07572
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 349.405
Monoisotopic: 349.109626801 - Chemical Formula
- C16H19N3O4S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism ULanosterol 14-alpha demethylase Not Available Mycobacterium tuberculosis - 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 p-toluenesulfonamides. These are aromatic heterocyclic compounds containing a toluene that is p-substituted with a sulfonamide group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Toluenes
- Direct Parent
- P-toluenesulfonamides
- Alternative Parents
- Benzenesulfonamides / Benzenesulfonyl compounds / Pyridines and derivatives / Organosulfonamides / Heteroaromatic compounds / Carbamate esters / Aminosulfonyl compounds / Organic carbonic acids and derivatives / Azacyclic compounds / Organopnictogen compounds show 4 more
- Substituents
- Aminosulfonyl compound / Aromatic heteromonocyclic compound / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / Carbamic acid ester / Carbonic acid derivative / Carbonyl group / Heteroaromatic compound / Hydrocarbon derivative show 14 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
- ITYCDQJBLCTIID-UHFFFAOYSA-N
- InChI
- InChI=1S/C16H19N3O4S/c1-13-3-5-15(6-4-13)24(21,22)18-9-2-12-23-16(20)19-14-7-10-17-11-8-14/h3-8,10-11,18H,2,9,12H2,1H3,(H,17,19,20)
- IUPAC Name
- 3-(4-methylbenzenesulfonamido)propyl N-(pyridin-4-yl)carbamate
- SMILES
- CC1=CC=C(C=C1)S(=O)(=O)NCCCOC(=O)NC1=CC=NC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 3236724
- PubChem Substance
- 99444043
- ChemSpider
- 2487768
- BindingDB
- 39234
- ChEMBL
- CHEMBL1231847
- ZINC
- ZINC000003127350
- PDBe Ligand
- CMW
- PDB Entries
- 2w0b
Clinical Trials
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 0.0308 mg/mL ALOGPS logP 0.94 ALOGPS logP 1.82 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 10.4 Chemaxon pKa (Strongest Basic) 4.88 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 97.39 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 91.44 m3·mol-1 Chemaxon Polarizability 35.31 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8534 Blood Brain Barrier + 0.8619 Caco-2 permeable - 0.6534 P-glycoprotein substrate Non-substrate 0.664 P-glycoprotein inhibitor I Non-inhibitor 0.5944 P-glycoprotein inhibitor II Non-inhibitor 0.7563 Renal organic cation transporter Non-inhibitor 0.8041 CYP450 2C9 substrate Non-substrate 0.5298 CYP450 2D6 substrate Non-substrate 0.8289 CYP450 3A4 substrate Non-substrate 0.5843 CYP450 1A2 substrate Non-inhibitor 0.7964 CYP450 2C9 inhibitor Inhibitor 0.595 CYP450 2D6 inhibitor Non-inhibitor 0.8837 CYP450 2C19 inhibitor Non-inhibitor 0.5241 CYP450 3A4 inhibitor Non-inhibitor 0.5287 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7671 Ames test Non AMES toxic 0.6533 Carcinogenicity Non-carcinogens 0.8566 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.2412 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9532 hERG inhibition (predictor II) Non-inhibitor 0.6716
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0596-7910000000-7a5fa2114cf9460031cd Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-1219000000-4124beb0ba7478c9a216 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0390000000-b456f932cdd65ba85a7b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9205000000-80ff2fc7b5f51a51a79f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a6r-2940000000-7baa00ab807aa9fc7808 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-052f-9800000000-ca686b827c4986a9c86a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9001000000-fe9635fc96977e08e71b 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]- 179.61455 predictedDeepCCS 1.0 (2019) [M+H]+ 181.97255 predictedDeepCCS 1.0 (2019) [M+Na]+ 189.49382 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsLanosterol 14-alpha demethylase
- Kind
- Protein
- Organism
- Mycobacterium tuberculosis
- Pharmacological action
- Unknown
- General Function
- Sterol 14-demethylase activity
- Specific Function
- Catalyzes C14-demethylation of lanosterol which is critical for ergosterol biosynthesis. It transforms lanosterol into 4,4'-dimethyl cholesta-8,14,24-triene-3-beta-ol.
- Gene Name
- ERG11
- Uniprot ID
- P10614
- Uniprot Name
- Lanosterol 14-alpha demethylase
- Molecular Weight
- 60719.765 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 21:23 / Updated at June 12, 2020 16:52