Identification
- Generic Name
- 2,5-DICHLORO-N-[5-METHOXY-7-(6-METHOXYPYRIDIN-3-YL)-1,3-BENZOXAZOL-2-YL]BENZENESULFONAMIDE
- DrugBank Accession Number
- DB07321
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 2,5-DICHLORO-N-[5-METHOXY-7-(6-METHOXYPYRIDIN-3-YL)-1,3-BENZOXAZOL-2-YL]BENZENESULFONAMIDE (DB07321)
- Weight
- Average: 480.321
Monoisotopic: 479.010946709 - Chemical Formula
- C20H15Cl2N3O5S
- 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
- Benzoxazoles / Benzenesulfonyl compounds / Anisoles / Dichlorobenzenes / Alkyl aryl ethers / Pyridines and derivatives / Organosulfonamides / Aryl chlorides / Oxazoles / Aminosulfonyl compounds show 8 more
- Substituents
- 1,4-dichlorobenzene / Alkyl aryl ether / Aminosulfonyl compound / Anisole / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Azole / Benzenesulfonamide show 24 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
- KOKQLKWXOFRTHE-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H15Cl2N3O5S/c1-28-13-8-14(11-3-6-18(29-2)23-10-11)19-16(9-13)24-20(30-19)25-31(26,27)17-7-12(21)4-5-15(17)22/h3-10H,1-2H3,(H,24,25)
- IUPAC Name
- 2,5-dichloro-N-[5-methoxy-7-(6-methoxypyridin-3-yl)-1,3-benzoxazol-2-yl]benzene-1-sulfonamide
- SMILES
- COC1=CC2=C(OC(NS(=O)(=O)C3=CC(Cl)=CC=C3Cl)=N2)C(=C1)C1=CN=C(OC)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6102821
- PubChem Substance
- 99443792
- ChemSpider
- 4810322
- ChEMBL
- CHEMBL1230742
- ZINC
- ZINC000038233025
- PDBe Ligand
- A74
- PDB Entries
- 2fie
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 0.0237 mg/mL ALOGPS logP 4.46 ALOGPS logP 4.41 Chemaxon logS -4.3 ALOGPS pKa (Strongest Acidic) 6.58 Chemaxon pKa (Strongest Basic) 2.29 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 103.55 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 114.86 m3·mol-1 Chemaxon Polarizability 44.89 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9965 Blood Brain Barrier - 0.7796 Caco-2 permeable - 0.5094 P-glycoprotein substrate Non-substrate 0.847 P-glycoprotein inhibitor I Non-inhibitor 0.7353 P-glycoprotein inhibitor II Non-inhibitor 0.6894 Renal organic cation transporter Non-inhibitor 0.8964 CYP450 2C9 substrate Non-substrate 0.5634 CYP450 2D6 substrate Non-substrate 0.8277 CYP450 3A4 substrate Non-substrate 0.517 CYP450 1A2 substrate Non-inhibitor 0.6318 CYP450 2C9 inhibitor Inhibitor 0.7321 CYP450 2D6 inhibitor Non-inhibitor 0.8445 CYP450 2C19 inhibitor Inhibitor 0.5917 CYP450 3A4 inhibitor Inhibitor 0.6318 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9349 Ames test Non AMES toxic 0.7105 Carcinogenicity Non-carcinogens 0.6021 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.2624 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8874 hERG inhibition (predictor II) Non-inhibitor 0.7383
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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
- 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