3-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}propane-1-thiol
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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
- Weight
- Average: 284.394
Monoisotopic: 284.054085758 - Chemical Formula
- C13H16O3S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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
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- 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
- 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 0.00897 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 splash10-002b-5950000000-be0ffb42a9296047c27b Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0090000000-762120752b223e39684a Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0090000000-b971ef0706cfcd863570 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01p2-9880000000-c0fb7d1b03d8749b1336 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-053s-0790000000-01b5291a6b65e2f05ec1 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0295-9510000000-49717e1a01a400a49e03 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0adi-1900000000-7c969a84bfcc1c23cf20 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]- 153.99348 predictedDeepCCS 1.0 (2019) [M+H]+ 156.38911 predictedDeepCCS 1.0 (2019) [M+Na]+ 162.57808 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Transmembrane metalloprotease which mediates the ectodomain shedding of a myriad of transmembrane proteins including adhesion proteins, growth factor precursors and cytokines important for inflammation and immunity (PubMed:24226769, PubMed:24227843, PubMed:28060820, PubMed:28923481). Cleaves the membrane-bound precursor of TNF-alpha to its mature soluble form (PubMed:9034191, PubMed:36078095). Responsible for the proteolytical release of soluble JAM3 from endothelial cells surface (PubMed:20592283). Responsible for the proteolytic release of several other cell-surface proteins, including p75 TNF-receptor, interleukin 1 receptor type II, p55 TNF-receptor, transforming growth factor-alpha, L-selectin, growth hormone receptor, MUC1 and the amyloid precursor protein (PubMed:12441351). Acts as an activator of Notch pathway by mediating cleavage of Notch, generating the membrane-associated intermediate fragment called Notch extracellular truncation (NEXT) (PubMed:24226769). Plays a role in the proteolytic processing of ACE2 (PubMed:24227843). Plays a role in hemostasis through shedding of GP1BA, the platelet glycoprotein Ib alpha chain (By similarity). Mediates the proteolytic cleavage of LAG3, leading to release the secreted form of LAG3 (By similarity). Mediates the proteolytic cleavage of IL6R, leading to the release of secreted form of IL6R (PubMed:26876177, PubMed:28060820). Mediates the proteolytic cleavage and shedding of FCGR3A upon NK cell stimulation, a mechanism that allows for increased NK cell motility and detachment from opsonized target cells. Cleaves TREM2, resulting in shedding of the TREM2 ectodomain (PubMed:28923481)
- Specific Function
- cytokine binding
- 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