Identification
- Generic Name
- 2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID
- DrugBank Accession Number
- DB06862
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2-HYDROXY-5-(2-MERCAPTO-ETHYLSULFAMOYL)-BENZOIC ACID (DB06862)
- Weight
- Average: 277.317
Monoisotopic: 277.007863847 - Chemical Formula
- C9H11NO5S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UCaspase-3 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. 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
- 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
- Salicylic acids / Benzenesulfonyl compounds / Benzoic acids / Benzoyl derivatives / 1-hydroxy-2-unsubstituted benzenoids / Organosulfonamides / Vinylogous acids / Aminosulfonyl compounds / Alkylthiols / Monocarboxylic acids and derivatives show 6 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / Alkylthiol / Aminosulfonyl compound / Aromatic homomonocyclic compound / Benzenesulfonamide / Benzenesulfonyl group / Benzoic acid / Benzoic acid or derivatives / Benzoyl / Carboxylic acid show 19 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- UCQUNSCHVXCSCJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H11NO5S2/c11-8-2-1-6(5-7(8)9(12)13)17(14,15)10-3-4-16/h1-2,5,10-11,16H,3-4H2,(H,12,13)
- IUPAC Name
- 2-hydroxy-5-[(2-sulfanylethyl)sulfamoyl]benzoic acid
- SMILES
- OC(=O)C1=C(O)C=CC(=C1)S(=O)(=O)NCCS
References
- General References
- Not Available
- External Links
- PubChem Compound
- 447400
- PubChem Substance
- 99443333
- ChemSpider
- 394515
- ZINC
- ZINC000002047615
- PDBe Ligand
- 159
- PDB Entries
- 1nme
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 0.659 mg/mL ALOGPS logP -0.16 ALOGPS logP 1.21 Chemaxon logS -2.6 ALOGPS pKa (Strongest Acidic) 2.44 Chemaxon pKa (Strongest Basic) -6.4 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 103.7 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 64.82 m3·mol-1 Chemaxon Polarizability 25.65 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 + 0.9252 Blood Brain Barrier - 0.5737 Caco-2 permeable - 0.6687 P-glycoprotein substrate Non-substrate 0.6967 P-glycoprotein inhibitor I Non-inhibitor 0.9366 P-glycoprotein inhibitor II Non-inhibitor 0.9301 Renal organic cation transporter Non-inhibitor 0.8729 CYP450 2C9 substrate Non-substrate 0.7084 CYP450 2D6 substrate Non-substrate 0.8237 CYP450 3A4 substrate Non-substrate 0.6557 CYP450 1A2 substrate Non-inhibitor 0.7245 CYP450 2C9 inhibitor Inhibitor 0.5256 CYP450 2D6 inhibitor Non-inhibitor 0.876 CYP450 2C19 inhibitor Non-inhibitor 0.8982 CYP450 3A4 inhibitor Non-inhibitor 0.9522 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9354 Ames test Non AMES toxic 0.7219 Carcinogenicity Non-carcinogens 0.771 Biodegradation Not ready biodegradable 0.6173 Rat acute toxicity 2.0952 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7966 hERG inhibition (predictor II) Non-inhibitor 0.8633
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
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Phospholipase a2 activator activity
- Specific Function
- Involved in the activation cascade of caspases responsible for apoptosis execution. At the onset of apoptosis it proteolytically cleaves poly(ADP-ribose) polymerase (PARP) at a '216-Asp-|-Gly-217' ...
- Gene Name
- CASP3
- Uniprot ID
- P42574
- Uniprot Name
- Caspase-3
- Molecular Weight
- 31607.58 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