Identification
- Generic Name
- 3-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol
- DrugBank Accession Number
- DB07079
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol (DB07079)
- Weight
- Average: 284.394
Monoisotopic: 284.054085758 - Chemical Formula
- C13H16O3S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UDisintegrin and metalloproteinase domain-containing protein 17 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates.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 benzenesulfonyl compounds. These are aromatic compounds containing a benzenesulfonyl group, which consists of a monocyclic benzene moiety that carries a sulfonyl group.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzenesulfonyl compounds
- Direct Parent
- Benzenesulfonyl compounds
- Alternative Parents
- Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / Sulfones / Alkylthiols / Organic oxides / Hydrocarbon derivatives
- Substituents
- Alkyl aryl ether / Alkylthiol / Aromatic homomonocyclic compound / Benzenesulfonyl group / Ether / Hydrocarbon derivative / Organic oxide / Organic oxygen compound / Organooxygen compound / Organosulfur compound
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- CARKQNSZFCLNKM-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H16O3S2/c1-2-3-9-16-12-5-7-13(8-6-12)18(14,15)11-4-10-17/h5-8,17H,4,9-11H2,1H3
- IUPAC Name
- 3-[4-(but-2-yn-1-yloxy)benzenesulfonyl]propane-1-thiol
- SMILES
- CC#CCOC1=CC=C(C=C1)S(=O)(=O)CCCS
References
- General References
- Not Available
- External Links
- PubChem Compound
- 23627203
- PubChem Substance
- 99443550
- ChemSpider
- 22376277
- BindingDB
- 26554
- ChEMBL
- CHEMBL402747
- ZINC
- ZINC000024961483
- PDBe Ligand
- 440
- PDB Entries
- 3b92
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 0.00897 mg/mL ALOGPS logP 3.21 ALOGPS logP 2.49 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 10.19 Chemaxon pKa (Strongest Basic) -4.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 43.37 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 76.71 m3·mol-1 Chemaxon Polarizability 30.44 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 + 0.9846 Blood Brain Barrier + 0.9271 Caco-2 permeable - 0.5626 P-glycoprotein substrate Non-substrate 0.6749 P-glycoprotein inhibitor I Non-inhibitor 0.6141 P-glycoprotein inhibitor II Non-inhibitor 0.9514 Renal organic cation transporter Non-inhibitor 0.8004 CYP450 2C9 substrate Non-substrate 0.6428 CYP450 2D6 substrate Non-substrate 0.7928 CYP450 3A4 substrate Non-substrate 0.5479 CYP450 1A2 substrate Non-inhibitor 0.6201 CYP450 2C9 inhibitor Non-inhibitor 0.568 CYP450 2D6 inhibitor Non-inhibitor 0.8797 CYP450 2C19 inhibitor Inhibitor 0.5516 CYP450 3A4 inhibitor Non-inhibitor 0.7475 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6132 Ames test Non AMES toxic 0.5197 Carcinogenicity Non-carcinogens 0.5701 Biodegradation Not ready biodegradable 0.5903 Rat acute toxicity 2.5480 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.878 hERG inhibition (predictor II) Non-inhibitor 0.8154
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Cleaves the membrane-bound precursor of TNF-alpha to its mature soluble form. Responsible for the proteolytical release of soluble JAM3 from endothelial cells surface. Responsible for the proteolyt...
- Gene Name
- ADAM17
- Uniprot ID
- P78536
- Uniprot Name
- Disintegrin and metalloproteinase domain-containing protein 17
- Molecular Weight
- 93020.165 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 21:18 / Updated at June 12, 2020 16:52