Apratastat
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Apratastat
- DrugBank Accession Number
- DB13020
- Background
Tmi 005 is under investigation in clinical trial NCT00095342 (Study Evaluating TMI-005 in Active Rheumatoid Arthritis).
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 414.49
Monoisotopic: 414.091928784 - Chemical Formula
- C17H22N2O6S2
- Synonyms
- Apratastat
- External IDs
- TMI-005
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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
- 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 7 more
- Substituents
- 1,4-thiazinane / Alcohol / Alkyl aryl ether / Alpha-amino acid or derivatives / Aromatic heteromonocyclic compound / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / Carbonyl group / Carboxylic acid derivative show 20 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- C6BZ5263BJ
- CAS number
- 287405-51-0
- InChI Key
- MAVDNGWEBZTACC-HNNXBMFYSA-N
- InChI
- InChI=1S/C17H22N2O6S2/c1-17(2)15(16(21)18-22)19(9-12-26-17)27(23,24)14-7-5-13(6-8-14)25-11-4-3-10-20/h5-8,15,20,22H,9-12H2,1-2H3,(H,18,21)/t15-/m0/s1
- IUPAC Name
- (3S)-N-hydroxy-4-{4-[(4-hydroxybut-2-yn-1-yl)oxy]benzenesulfonyl}-2,2-dimethylthiomorpholine-3-carboxamide
- SMILES
- CC1(C)SCCN([C@H]1C(=O)NO)S(=O)(=O)C1=CC=C(OCC#CCO)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11452716
- PubChem Substance
- 347829154
- ChemSpider
- 9627567
- BindingDB
- 50181008
- ChEMBL
- CHEMBL206815
- ZINC
- ZINC000028571311
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 2 Completed Treatment Rheumatoid Arthritis 1
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0416 mg/mL ALOGPS logP 1.23 ALOGPS logP 0.54 Chemaxon logS -4 ALOGPS pKa (Strongest Acidic) 8.7 Chemaxon pKa (Strongest Basic) -3.1 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 116.17 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 103.11 m3·mol-1 Chemaxon Polarizability 41.22 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
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014j-0207900000-dbbdb561ed9e7cc33614 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0009200000-5eb6c34f1471cd482090 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0419200000-b3c85997e76bf4accd3d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-001l-4009000000-e3d4b6dbc120a8fd0e9c Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0apr-4956100000-2aa31da6dd450eaf3f0a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00kb-0914000000-081241954e48f06445bf 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]- 192.95059 predictedDeepCCS 1.0 (2019) [M+H]+ 195.30861 predictedDeepCCS 1.0 (2019) [M+Na]+ 202.10141 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 02:06 / Updated at February 21, 2021 18:54