Sivelestat
Star0
This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Sivelestat
- DrugBank Accession Number
- DB12863
- Background
Sivelestat has been used in trials studying the treatment of Acute Lung Injury and Respiratory Distress Syndrome, Adult.
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 434.46
Monoisotopic: 434.11477223 - Chemical Formula
- C20H22N2O7S
- Synonyms
- Sivelestat
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 hippuric acids. These are compounds containing hippuric acid, which consists of a of a benzoyl group linked to the N-terminal of a glycine.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzoic acids and derivatives
- Direct Parent
- Hippuric acids
- Alternative Parents
- N-acyl-alpha amino acids / Benzenesulfonamides / Sulfanilides / Phenol esters / Benzenesulfonyl compounds / Phenoxy compounds / Benzoyl derivatives / Organosulfonamides / Dicarboxylic acids and derivatives / Vinylogous amides show 9 more
- Substituents
- Alpha-amino acid or derivatives / Aminosulfonyl compound / Aromatic homomonocyclic compound / Benzenesulfonamide / Benzenesulfonyl group / Benzoyl / Carbonyl group / Carboxamide group / Carboxylic acid / Carboxylic acid derivative show 22 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- DWI62G0P59
- CAS number
- 127373-66-4
- InChI Key
- BTGNGJJLZOIYID-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H22N2O7S/c1-20(2,3)19(26)29-13-8-10-14(11-9-13)30(27,28)22-16-7-5-4-6-15(16)18(25)21-12-17(23)24/h4-11,22H,12H2,1-3H3,(H,21,25)(H,23,24)
- IUPAC Name
- 2-[(2-{4-[(2,2-dimethylpropanoyl)oxy]benzenesulfonamido}phenyl)formamido]acetic acid
- SMILES
- CC(C)(C)C(=O)OC1=CC=C(C=C1)S(=O)(=O)NC1=CC=CC=C1C(=O)NCC(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 107706
- PubChem Substance
- 347829021
- ChemSpider
- 96875
- BindingDB
- 50084637
- ChEBI
- 135704
- ChEMBL
- CHEMBL76688
- ZINC
- ZINC000021298097
- Wikipedia
- Sivelestat
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 3 Not Yet Recruiting Prevention Cardiac Diseases 1 1, 2 Completed Treatment Acute Respiratory Distress Syndrome (ARDS) / Lung Injury, Acute (ALI) 1 Not Available Not Yet Recruiting Treatment Coronavirus Disease 2019 (COVID‑19) / Respiratory Failure / Viral Respiratory Tract Infection 1 Not Available Not Yet Recruiting Treatment Dissection, Aortic / Systemic Inflammatory Response Syndrome (SIRS) 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 0.0152 mg/mL ALOGPS logP 2.68 ALOGPS logP 2.42 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 2.77 Chemaxon pKa (Strongest Basic) -1.6 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 138.87 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 107.78 m3·mol-1 Chemaxon Polarizability 42.97 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 splash10-03di-0329400000-6d4e413a20b8d97db201 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-2009300000-c781302dceb74a9ee49b Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-1296000000-0befd35e380641dcc5bd Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0009000000-07ba6d4ace0a7bb2164f Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0abc-9783200000-3ff9ff0a96164088bd11 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-014l-2029000000-9a92f5ffc408587936e5 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]- 200.48698 predictedDeepCCS 1.0 (2019) [M+H]+ 202.84499 predictedDeepCCS 1.0 (2019) [M+Na]+ 209.06813 predictedDeepCCS 1.0 (2019)
Drug created at October 21, 2016 00:48 / Updated at February 21, 2021 18:54