Identification
- Generic Name
- (4-sulfamoyl-phenyl)-thiocarbamic acid O-(2-thiophen-3-yl-ethyl) ester
- DrugBank Accession Number
- DB03333
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for (4-sulfamoyl-phenyl)-thiocarbamic acid O-(2-thiophen-3-yl-ethyl) ester (DB03333)
- Weight
- Average: 342.457
Monoisotopic: 342.016654394 - Chemical Formula
- C13H14N2O3S3
- 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
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 UCarbonic anhydrase 2 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 / Organosulfonamides / Thiophenes / Thiocarbamic acid esters / Heteroaromatic compounds / Aminosulfonyl compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organic oxides show 1 more
- Substituents
- Aminosulfonyl compound / Aromatic heteromonocyclic compound / Benzenesulfonamide / Benzenesulfonyl group / Heteroaromatic compound / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organic sulfonic acid or derivatives show 11 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
- NXMUSVRWCFYOTJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H14N2O3S3/c14-21(16,17)12-3-1-11(2-4-12)15-13(19)18-7-5-10-6-8-20-9-10/h1-4,6,8-9H,5,7H2,(H,15,19)(H2,14,16,17)
- IUPAC Name
- N-(4-sulfamoylphenyl)[2-(thiophen-3-yl)ethoxy]carbothioamide
- SMILES
- NS(=O)(=O)C1=CC=C(NC(=S)OCCC2=CSC=C2)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17754181
- PubChem Substance
- 46508020
- ChemSpider
- 20119246
- ZINC
- ZINC000038377569
- PDBe Ligand
- SUA
- PDB Entries
- 1lug / 3k34
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 0.00512 mg/mL ALOGPS logP 3.22 ALOGPS logP 3.12 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 6.58 Chemaxon pKa (Strongest Basic) -2.2 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 81.42 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 89.17 m3·mol-1 Chemaxon Polarizability 34.36 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 + 0.6697 Blood Brain Barrier + 0.9778 Caco-2 permeable - 0.6334 P-glycoprotein substrate Non-substrate 0.8482 P-glycoprotein inhibitor I Non-inhibitor 0.8812 P-glycoprotein inhibitor II Non-inhibitor 0.8738 Renal organic cation transporter Non-inhibitor 0.8386 CYP450 2C9 substrate Non-substrate 0.7328 CYP450 2D6 substrate Non-substrate 0.84 CYP450 3A4 substrate Non-substrate 0.6797 CYP450 1A2 substrate Non-inhibitor 0.6259 CYP450 2C9 inhibitor Non-inhibitor 0.6394 CYP450 2D6 inhibitor Non-inhibitor 0.897 CYP450 2C19 inhibitor Non-inhibitor 0.5892 CYP450 3A4 inhibitor Non-inhibitor 0.8645 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5323 Ames test Non AMES toxic 0.651 Carcinogenicity Non-carcinogens 0.886 Biodegradation Not ready biodegradable 0.9748 Rat acute toxicity 2.2783 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9713 hERG inhibition (predictor II) Non-inhibitor 0.8473
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
- Essential for bone resorption and osteoclast differentiation (By similarity). Reversible hydration of carbon dioxide. Can hydrate cyanamide to urea. Involved in the regulation of fluid secretion in...
- Gene Name
- CA2
- Uniprot ID
- P00918
- Uniprot Name
- Carbonic anhydrase 2
- Molecular Weight
- 29245.895 Da
References
- Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
- Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
- 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52