Identification
- Generic Name
- N-[7-(3-AMINOPHENYL)-5-METHOXY-1,3-BENZOXAZOL-2-YL]-2,5-DICHLOROBENZENESULFONAMIDE
- DrugBank Accession Number
- DB07270
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for N-[7-(3-AMINOPHENYL)-5-METHOXY-1,3-BENZOXAZOL-2-YL]-2,5-DICHLOROBENZENESULFONAMIDE (DB07270)
- Weight
- Average: 464.322
Monoisotopic: 463.016032087 - Chemical Formula
- C20H15Cl2N3O4S
- 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 / Aniline and substituted anilines / Anisoles / Dichlorobenzenes / Alkyl aryl ethers / Organosulfonamides / Aryl chlorides / Aminosulfonyl compounds / Oxazoles show 8 more
- Substituents
- 1,4-dichlorobenzene / Alkyl aryl ether / Amine / Aminosulfonyl compound / Aniline or substituted anilines / Anisole / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle show 26 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
- GAYYMURZGLJDCT-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H15Cl2N3O4S/c1-28-14-9-15(11-3-2-4-13(23)7-11)19-17(10-14)24-20(29-19)25-30(26,27)18-8-12(21)5-6-16(18)22/h2-10H,23H2,1H3,(H,24,25)
- IUPAC Name
- N-[7-(3-aminophenyl)-5-methoxy-1,3-benzoxazol-2-yl]-2,5-dichlorobenzene-1-sulfonamide
- SMILES
- COC1=CC2=C(OC(NS(=O)(=O)C3=CC(Cl)=CC=C3Cl)=N2)C(=C1)C1=CC(N)=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 6102822
- PubChem Substance
- 99443741
- ChemSpider
- 4810323
- BindingDB
- 50181324
- ChEMBL
- CHEMBL205792
- ZINC
- ZINC000036241907
- PDBe Ligand
- 870
- PDB Entries
- 2fix
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 0.0124 mg/mL ALOGPS logP 4.66 ALOGPS logP 4.36 Chemaxon logS -4.6 ALOGPS pKa (Strongest Acidic) 6.58 Chemaxon pKa (Strongest Basic) 3.64 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 107.45 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 114.94 m3·mol-1 Chemaxon Polarizability 43.65 Å3 Chemaxon Number of Rings 4 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 + 1.0 Blood Brain Barrier - 0.7953 Caco-2 permeable - 0.5444 P-glycoprotein substrate Non-substrate 0.8129 P-glycoprotein inhibitor I Non-inhibitor 0.8697 P-glycoprotein inhibitor II Non-inhibitor 0.9107 Renal organic cation transporter Non-inhibitor 0.8986 CYP450 2C9 substrate Non-substrate 0.575 CYP450 2D6 substrate Non-substrate 0.8235 CYP450 3A4 substrate Non-substrate 0.586 CYP450 1A2 substrate Non-inhibitor 0.6373 CYP450 2C9 inhibitor Inhibitor 0.5686 CYP450 2D6 inhibitor Non-inhibitor 0.8622 CYP450 2C19 inhibitor Non-inhibitor 0.6004 CYP450 3A4 inhibitor Non-inhibitor 0.6789 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.8584 Ames test Non AMES toxic 0.708 Carcinogenicity Non-carcinogens 0.6386 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.1410 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.904 hERG inhibition (predictor II) Non-inhibitor 0.74
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 21:19 / Updated at June 12, 2020 16:52