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Identification
- Generic Name
- 4-AMINO-N-[(2-SULFANYLETHYL)CARBAMOYL]BENZENESULFONAMIDE
- DrugBank Accession Number
- DB08484
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-AMINO-N-[(2-SULFANYLETHYL)CARBAMOYL]BENZENESULFONAMIDE (DB08484)
- Weight
- Average: 275.348
Monoisotopic: 275.039832677 - Chemical Formula
- C9H13N3O3S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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Not Available
- Mechanism of action
Target Actions Organism AFructose-1,6-bisphosphatase 1 inhibitorHumans AFructose-1,6-bisphosphatase isozyme 2 inhibitorHumans - 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 aminobenzenesulfonamides. These are organic compounds containing a benzenesulfonamide moiety with an amine group attached to the benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzenesulfonamides
- Direct Parent
- Aminobenzenesulfonamides
- Alternative Parents
- Benzenesulfonyl compounds / Aniline and substituted anilines / Sulfonylureas / Organosulfonic acids and derivatives / Aminosulfonyl compounds / Organic carbonic acids and derivatives / Alkylthiols / Primary amines / Organopnictogen compounds / Organic oxides show 2 more
- Substituents
- Alkylthiol / Amine / Aminobenzenesulfonamide / Aminosulfonyl compound / Aniline or substituted anilines / Aromatic homomonocyclic compound / Benzenesulfonyl group / Carbonic acid derivative / Carbonyl group / Hydrocarbon derivative show 12 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
- LHVDNDIAMJOEKH-UHFFFAOYSA-N
- InChI
- InChI=1S/C9H13N3O3S2/c10-7-1-3-8(4-2-7)17(14,15)12-9(13)11-5-6-16/h1-4,16H,5-6,10H2,(H2,11,12,13)
- IUPAC Name
- 1-(4-aminobenzenesulfonyl)-3-(2-sulfanylethyl)urea
- SMILES
- NC1=CC=C(C=C1)S(=O)(=O)NC(=O)NCCS
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24856357
- PubChem Substance
- 99444955
- ChemSpider
- 22378143
- BindingDB
- 50272611
- ChEMBL
- CHEMBL497689
- ZINC
- ZINC000038990438
- PDBe Ligand
- ROK
- PDB Entries
- 2vt5
Clinical Trials
- Clinical Trials
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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 0.356 mg/mL ALOGPS logP 0.68 ALOGPS logP 0.034 Chemaxon logS -2.9 ALOGPS pKa (Strongest Acidic) 4.35 Chemaxon pKa (Strongest Basic) 2.11 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 3 Chemaxon Refractivity 68.53 m3·mol-1 Chemaxon Polarizability 26.73 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 + 0.8435 Blood Brain Barrier + 0.9276 Caco-2 permeable - 0.6333 P-glycoprotein substrate Non-substrate 0.6832 P-glycoprotein inhibitor I Non-inhibitor 0.9546 P-glycoprotein inhibitor II Non-inhibitor 0.9674 Renal organic cation transporter Non-inhibitor 0.8778 CYP450 2C9 substrate Non-substrate 0.5707 CYP450 2D6 substrate Non-substrate 0.8745 CYP450 3A4 substrate Non-substrate 0.7766 CYP450 1A2 substrate Non-inhibitor 0.8854 CYP450 2C9 inhibitor Non-inhibitor 0.9105 CYP450 2D6 inhibitor Non-inhibitor 0.926 CYP450 2C19 inhibitor Non-inhibitor 0.9144 CYP450 3A4 inhibitor Non-inhibitor 0.7516 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8991 Ames test Non AMES toxic 0.7983 Carcinogenicity Non-carcinogens 0.8838 Biodegradation Not ready biodegradable 0.9091 Rat acute toxicity 2.0034 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9109 hERG inhibition (predictor II) Non-inhibitor 0.9438
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-054o-9440000000-d7843a53a1d9699721cd Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a6r-1950000000-febd8a71bb86a244b9b8 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0900000000-53ccd1bc8bcb1a91111e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4l-8900000000-ba1cb63227645132d66d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0900000000-0ef1e14da09dbf118c56 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9010000000-82edf019af5557c543f1 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0aba-3900000000-bc44e91842cbc449f4a2 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]- 155.88866 predictedDeepCCS 1.0 (2019) [M+H]+ 158.28423 predictedDeepCCS 1.0 (2019) [M+Na]+ 164.22792 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Catalyzes the hydrolysis of fructose 1,6-bisphosphate to fructose 6-phosphate in the presence of divalent cations, acting as a rate-limiting enzyme in gluconeogenesis. Plays a role in regulating glucose sensing and insulin secretion of pancreatic beta-cells. Appears to modulate glycerol gluconeogenesis in liver. Important regulator of appetite and adiposity; increased expression of the protein in liver after nutrient excess increases circulating satiety hormones and reduces appetite-stimulating neuropeptides and thus seems to provide a feedback mechanism to limit weight gain
- Specific Function
- AMP binding
- Gene Name
- FBP1
- Uniprot ID
- P09467
- Uniprot Name
- Fructose-1,6-bisphosphatase 1
- Molecular Weight
- 36842.145 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]
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Yes
- Actions
- Inhibitor
- General Function
- Catalyzes the hydrolysis of fructose 1,6-bisphosphate to fructose 6-phosphate in the presence of divalent cations and probably participates in glycogen synthesis from carbohydrate precursors, such as lactate
- Specific Function
- fructose 1,6-bisphosphate 1-phosphatase activity
- Gene Name
- FBP2
- Uniprot ID
- O00757
- Uniprot Name
- Fructose-1,6-bisphosphatase isozyme 2
- Molecular Weight
- 36742.84 Da
References
- Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]
Drug created at September 15, 2010 21:32 / Updated at October 03, 2024 04:25