N-[(1S)-5-amino-1-(chloroacetyl)pentyl]-4-methylbenzenesulfonamide
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Identification
- Generic Name
- N-[(1S)-5-amino-1-(chloroacetyl)pentyl]-4-methylbenzenesulfonamide
- DrugBank Accession Number
- DB08603
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 332.846
Monoisotopic: 332.096140945 - Chemical Formula
- C14H21ClN2O3S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UProtease 1 Not Available Achromobacter lyticus - 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 / Organosulfonamides / Aminosulfonyl compounds / Alpha-chloroketones / Organopnictogen compounds / Organochlorides / Organic oxides / Monoalkylamines / Hydrocarbon derivatives show 1 more
- Substituents
- Alkyl chloride / Alkyl halide / Alpha-chloroketone / Alpha-haloketone / Amine / Aminosulfonyl compound / Aromatic homomonocyclic compound / Benzenesulfonamide / Benzenesulfonyl group / Carbonyl group show 18 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- sulfonic acid derivative (CHEBI:9640)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- RDFCSSHDJSZMTQ-ZDUSSCGKSA-N
- InChI
- InChI=1S/C14H21ClN2O3S/c1-11-5-7-12(8-6-11)21(19,20)17-13(14(18)10-15)4-2-3-9-16/h5-8,13,17H,2-4,9-10,16H2,1H3/t13-/m0/s1
- IUPAC Name
- N-[(3S)-7-amino-1-chloro-2-oxoheptan-3-yl]-4-methylbenzene-1-sulfonamide
- SMILES
- [H][C@@](CCCCN)(NS(=O)(=O)C1=CC=C(C)C=C1)C(=O)CCl
References
- General References
- Not Available
- External Links
- KEGG Compound
- C00896
- PubChem Compound
- 73094
- PubChem Substance
- 99445074
- ChemSpider
- 65880
- BindingDB
- 50354886
- ChEBI
- 9640
- ChEMBL
- CHEMBL466465
- ZINC
- ZINC000001532775
- PDBe Ligand
- TCK
- PDB Entries
- 1arc / 4pad / 4tkx / 6ycd / 6ycg / 7ne7 / 7ywp
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 0.055 mg/mL ALOGPS logP 0.82 ALOGPS logP 1.56 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 9.87 Chemaxon pKa (Strongest Basic) 10.47 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 89.26 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 84.35 m3·mol-1 Chemaxon Polarizability 34.06 Å3 Chemaxon Number of Rings 1 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 + 1.0 Blood Brain Barrier + 0.8772 Caco-2 permeable - 0.6623 P-glycoprotein substrate Non-substrate 0.612 P-glycoprotein inhibitor I Non-inhibitor 0.8909 P-glycoprotein inhibitor II Non-inhibitor 0.9108 Renal organic cation transporter Non-inhibitor 0.8079 CYP450 2C9 substrate Non-substrate 0.6961 CYP450 2D6 substrate Non-substrate 0.816 CYP450 3A4 substrate Non-substrate 0.617 CYP450 1A2 substrate Non-inhibitor 0.9046 CYP450 2C9 inhibitor Non-inhibitor 0.9071 CYP450 2D6 inhibitor Non-inhibitor 0.7796 CYP450 2C19 inhibitor Non-inhibitor 0.9026 CYP450 3A4 inhibitor Non-inhibitor 0.8014 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5159 Ames test Non AMES toxic 0.7203 Carcinogenicity Non-carcinogens 0.7549 Biodegradation Not ready biodegradable 0.9683 Rat acute toxicity 2.2167 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7651 hERG inhibition (predictor II) Non-inhibitor 0.8095
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0a4i-6190000000-bf4c801ce4acc245d549 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0109000000-0ee42c6cfe97e8bd13ee Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0219000000-07bf16a99344b4d337d5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-3920000000-d3f38a981f4c8db61025 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-6910000000-ae531fb3a96b0a4d0539 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a59-8930000000-ac9eee3588afe56a8e10 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9000000000-fa4de5dbc5e65bcb59c4 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]- 170.4172 predictedDeepCCS 1.0 (2019) [M+H]+ 172.77519 predictedDeepCCS 1.0 (2019) [M+Na]+ 179.4026 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsProtease 1
- Kind
- Protein
- Organism
- Achromobacter lyticus
- Pharmacological action
- Unknown
- General Function
- Serine-type endopeptidase activity
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- P15636
- Uniprot Name
- Protease 1
- Molecular Weight
- 68124.56 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 21:33 / Updated at June 12, 2020 16:52