Identification
- Generic Name
- 2,5-DICHLORO-N-(5-CHLORO-1,3-BENZOXAZOL-2-YL)BENZENESULFONAMIDE
- DrugBank Accession Number
- DB07312
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2,5-DICHLORO-N-(5-CHLORO-1,3-BENZOXAZOL-2-YL)BENZENESULFONAMIDE (DB07312)
- Weight
- Average: 377.63
Monoisotopic: 375.924295911 - Chemical Formula
- C13H7Cl3N2O3S
- 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 UFructose-1,6-bisphosphatase 1 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 / Benzoxazoles / Dichlorobenzenes / Organosulfonamides / Aryl chlorides / Oxazoles / Aminosulfonyl compounds / Heteroaromatic compounds / Oxacyclic compounds / Azacyclic compounds show 6 more
- Substituents
- 1,4-dichlorobenzene / Aminosulfonyl compound / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole / Benzenesulfonamide / Benzenesulfonyl group / Benzoxazole show 20 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- JCXZHFCBNFFHRC-UHFFFAOYSA-N
- InChI
- InChI=1S/C13H7Cl3N2O3S/c14-7-2-4-11-10(5-7)17-13(21-11)18-22(19,20)12-6-8(15)1-3-9(12)16/h1-6H,(H,17,18)
- IUPAC Name
- 2,5-dichloro-N-(5-chloro-1,3-benzoxazol-2-yl)benzene-1-sulfonamide
- SMILES
- ClC1=CC=C2OC(NS(=O)(=O)C3=CC(Cl)=CC=C3Cl)=NC2=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6102820
- PubChem Substance
- 99443783
- ChemSpider
- 4810321
- BindingDB
- 50181323
- ChEMBL
- CHEMBL207095
- ZINC
- ZINC000036241914
- PDBe Ligand
- A37
- PDB Entries
- 2fhy
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 0.0188 mg/mL ALOGPS logP 4.18 ALOGPS logP 4.3 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 6.58 Chemaxon pKa (Strongest Basic) -2.3 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 3 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 72.2 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 83.44 m3·mol-1 Chemaxon Polarizability 33.15 Å3 Chemaxon Number of Rings 3 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 + 0.9975 Blood Brain Barrier + 0.641 Caco-2 permeable - 0.5132 P-glycoprotein substrate Non-substrate 0.9073 P-glycoprotein inhibitor I Non-inhibitor 0.8353 P-glycoprotein inhibitor II Non-inhibitor 0.8198 Renal organic cation transporter Non-inhibitor 0.8735 CYP450 2C9 substrate Non-substrate 0.5675 CYP450 2D6 substrate Non-substrate 0.8091 CYP450 3A4 substrate Non-substrate 0.6529 CYP450 1A2 substrate Inhibitor 0.6246 CYP450 2C9 inhibitor Inhibitor 0.7399 CYP450 2D6 inhibitor Non-inhibitor 0.7732 CYP450 2C19 inhibitor Inhibitor 0.655 CYP450 3A4 inhibitor Non-inhibitor 0.8149 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8563 Ames test Non AMES toxic 0.8152 Carcinogenicity Non-carcinogens 0.7125 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.2137 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8073 hERG inhibition (predictor II) Non-inhibitor 0.8818
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
- Monosaccharide binding
- Specific 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 gl...
- 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]
Drug created at September 15, 2010 21:20 / Updated at June 12, 2020 16:52