Identification
- Generic Name
- (3S)-1-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}pyrrolidine-3-thiol
- DrugBank Accession Number
- DB06943
- Background
(3S)-1-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}pyrrolidine-3-thiol is a solid. This compound belongs to the benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring. This substance is known to target disintegrin and metalloproteinase domain-containing protein 17.
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (3S)-1-{[4-(but-2-yn-1-yloxy)phenyl]sulfonyl}pyrrolidine-3-thiol (DB06943)
- Weight
- Average: 311.42
Monoisotopic: 311.064984795 - Chemical Formula
- C14H17NO3S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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 benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzenesulfonamides
- Direct Parent
- Benzenesulfonamides
- Alternative Parents
- Benzenesulfonyl compounds / Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / Organosulfonamides / Sulfonyls / Pyrrolidines / Azacyclic compounds / Alkylthiols / Organopnictogen compounds show 3 more
- Substituents
- Alkyl aryl ether / Alkylthiol / Aromatic heteromonocyclic compound / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / Ether / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide show 13 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
- BLIQFUCBRCDFAI-ZDUSSCGKSA-N
- InChI
- InChI=1S/C14H17NO3S2/c1-2-3-10-18-12-4-6-14(7-5-12)20(16,17)15-9-8-13(19)11-15/h4-7,13,19H,8-11H2,1H3/t13-/m0/s1
- IUPAC Name
- (3S)-1-[4-(but-2-yn-1-yloxy)benzenesulfonyl]pyrrolidine-3-thiol
- SMILES
- [H][C@]1(S)CCN(C1)S(=O)(=O)C1=CC=C(OCC#CC)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9861547
- PubChem Substance
- 99443414
- ChemSpider
- 8037243
- BindingDB
- 26544
- ChEMBL
- CHEMBL243024
- ZINC
- ZINC000016052299
- PDBe Ligand
- 283
- PDB Entries
- 2oi0
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 0.0177 mg/mL ALOGPS logP 3 ALOGPS logP 2.26 Chemaxon logS -4.2 ALOGPS pKa (Strongest Acidic) 9.92 Chemaxon pKa (Strongest Basic) -4.9 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 46.61 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 82.57 m3·mol-1 Chemaxon Polarizability 32.66 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 + 1.0 Blood Brain Barrier + 0.9801 Caco-2 permeable - 0.6127 P-glycoprotein substrate Substrate 0.5706 P-glycoprotein inhibitor I Non-inhibitor 0.5635 P-glycoprotein inhibitor II Non-inhibitor 0.9038 Renal organic cation transporter Non-inhibitor 0.5799 CYP450 2C9 substrate Non-substrate 0.5745 CYP450 2D6 substrate Non-substrate 0.7608 CYP450 3A4 substrate Substrate 0.5249 CYP450 1A2 substrate Non-inhibitor 0.7337 CYP450 2C9 inhibitor Non-inhibitor 0.6527 CYP450 2D6 inhibitor Non-inhibitor 0.8162 CYP450 2C19 inhibitor Inhibitor 0.5352 CYP450 3A4 inhibitor Non-inhibitor 0.6913 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5651 Ames test Non AMES toxic 0.6135 Carcinogenicity Non-carcinogens 0.8301 Biodegradation Not ready biodegradable 0.6625 Rat acute toxicity 2.5141 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5844 hERG inhibition (predictor II) Non-inhibitor 0.6449
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 21:17 / Updated at June 12, 2020 16:52