4-({4-[(4-AMINOBUT-2-YNYL)OXY]PHENYL}SULFONYL)-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE
Identification
- Generic Name
- 4-({4-[(4-AMINOBUT-2-YNYL)OXY]PHENYL}SULFONYL)-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE
- DrugBank Accession Number
- DB07121
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-({4-[(4-AMINOBUT-2-YNYL)OXY]PHENYL}SULFONYL)-N-HYDROXY-2,2-DIMETHYLTHIOMORPHOLINE-3-CARBOXAMIDE (DB07121)
- Weight
- Average: 413.512
Monoisotopic: 413.107912241 - Chemical Formula
- C17H23N3O5S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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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 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
- Alpha amino acids and derivatives / Benzenesulfonyl compounds / Phenoxy compounds / Phenol ethers / Alkyl aryl ethers / Thiomorpholines / Organosulfonamides / Sulfonyls / Hydroxamic acids / Azacyclic compounds show 6 more
- Substituents
- 1,4-thiazinane / Alkyl aryl ether / Alpha-amino acid or derivatives / Amine / Amino acid or derivatives / Aromatic heteromonocyclic compound / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / Carbonyl group show 22 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- sulfonamide, thiomorpholines, hydroxamic acid (CHEBI:40107)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- AANXPIMDONQTQF-HNNXBMFYSA-N
- InChI
- InChI=1S/C17H23N3O5S2/c1-17(2)15(16(21)19-22)20(10-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-9-18/h5-8,15,22H,9-12,18H2,1-2H3,(H,19,21)/t15-/m0/s1
- IUPAC Name
- (3S)-4-{4-[(4-aminobut-2-yn-1-yl)oxy]benzenesulfonyl}-N-hydroxy-2,2-dimethylthiomorpholine-3-carboxamide
- SMILES
- [H][C@]1(N(CCSC1(C)C)S(=O)(=O)C1=CC=C(OCC#CCN)C=C1)C(=O)NO
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6102708
- PubChem Substance
- 99443592
- ChemSpider
- 4810225
- BindingDB
- 50180995
- ChEMBL
- CHEMBL202839
- ZINC
- ZINC000016051763
- PDBe Ligand
- 4NH
- PDB Entries
- 2a8h
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 0.035 mg/mL ALOGPS logP 1.03 ALOGPS logP -0.21 Chemaxon logS -4.1 ALOGPS pKa (Strongest Acidic) 8.45 Chemaxon pKa (Strongest Basic) 9.06 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 121.96 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 104.76 m3·mol-1 Chemaxon Polarizability 41.51 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 + 0.6754 Blood Brain Barrier - 0.7132 Caco-2 permeable - 0.6435 P-glycoprotein substrate Substrate 0.8185 P-glycoprotein inhibitor I Non-inhibitor 0.6157 P-glycoprotein inhibitor II Non-inhibitor 0.6344 Renal organic cation transporter Non-inhibitor 0.7954 CYP450 2C9 substrate Non-substrate 0.6209 CYP450 2D6 substrate Non-substrate 0.7962 CYP450 3A4 substrate Substrate 0.5541 CYP450 1A2 substrate Non-inhibitor 0.8047 CYP450 2C9 inhibitor Non-inhibitor 0.6723 CYP450 2D6 inhibitor Non-inhibitor 0.8577 CYP450 2C19 inhibitor Non-inhibitor 0.6437 CYP450 3A4 inhibitor Inhibitor 0.7552 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8294 Ames test Non AMES toxic 0.5822 Carcinogenicity Non-carcinogens 0.6543 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.4981 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9843 hERG inhibition (predictor II) Non-inhibitor 0.5423
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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 21:19 / Updated at June 12, 2020 16:52