Identification
- Generic Name
- 4-Sulfonamide-[4-(Thiomethylaminobutane)]Benzamide
- DrugBank Accession Number
- DB04002
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-Sulfonamide-[4-(Thiomethylaminobutane)]Benzamide (DB04002)
- Weight
- Average: 317.428
Monoisotopic: 317.086782869 - Chemical Formula
- C12H19N3O3S2
- 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 / Benzamides / Benzoyl derivatives / Organosulfonamides / Aminosulfonyl compounds / Secondary carboxylic acid amides / Amino acids and derivatives / Thiohemiaminal derivatives / Dialkylamines / Alkylthiols show 4 more
- Substituents
- Alkylthiol / Amine / Amino acid or derivatives / Aminosulfonyl compound / Aromatic homomonocyclic compound / Benzamide / Benzenesulfonamide / Benzenesulfonyl group / Benzoic acid or derivatives / Benzoyl show 18 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
- XLYYIFIRODREFK-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H19N3O3S2/c13-20(17,18)11-5-3-10(4-6-11)12(16)15-8-2-1-7-14-9-19/h3-6,14,19H,1-2,7-9H2,(H,15,16)(H2,13,17,18)
- IUPAC Name
- 4-sulfamoyl-N-{4-[(sulfanylmethyl)amino]butyl}benzamide
- SMILES
- NS(=O)(=O)C1=CC=C(C=C1)C(=O)NCCCCNCS
References
- General References
- Not Available
- External Links
- PubChem Compound
- 1759
- PubChem Substance
- 46505100
- ChemSpider
- 1695
- ChEMBL
- CHEMBL119084
- ZINC
- ZINC000003871035
- PDBe Ligand
- STB
- PDB Entries
- 1okn
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 0.0604 mg/mL ALOGPS logP 0.85 ALOGPS logP 0.012 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 9.48 Chemaxon pKa (Strongest Basic) 8.02 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 101.29 Å2 Chemaxon Rotatable Bond Count 8 Chemaxon Refractivity 81.84 m3·mol-1 Chemaxon Polarizability 33.89 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 + 0.9461 Blood Brain Barrier + 0.9221 Caco-2 permeable - 0.6834 P-glycoprotein substrate Non-substrate 0.5899 P-glycoprotein inhibitor I Non-inhibitor 0.8993 P-glycoprotein inhibitor II Non-inhibitor 0.899 Renal organic cation transporter Non-inhibitor 0.8112 CYP450 2C9 substrate Non-substrate 0.7853 CYP450 2D6 substrate Non-substrate 0.8439 CYP450 3A4 substrate Non-substrate 0.7308 CYP450 1A2 substrate Non-inhibitor 0.8429 CYP450 2C9 inhibitor Non-inhibitor 0.6928 CYP450 2D6 inhibitor Non-inhibitor 0.8995 CYP450 2C19 inhibitor Non-inhibitor 0.8341 CYP450 3A4 inhibitor Non-inhibitor 0.8538 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8344 Ames test Non AMES toxic 0.7322 Carcinogenicity Non-carcinogens 0.8672 Biodegradation Ready biodegradable 0.5139 Rat acute toxicity 2.3214 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9394 hERG inhibition (predictor II) Non-inhibitor 0.8458
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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Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
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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