2-(TOLUENE-4-SULFONYL)-2H-BENZO[D][1,2,3]DIAZABORININ-1-OL
Star0
Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 2-(TOLUENE-4-SULFONYL)-2H-BENZO[D][1,2,3]DIAZABORININ-1-OL
- DrugBank Accession Number
- DB08265
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 300.141
Monoisotopic: 300.073993448 - Chemical Formula
- C14H13BN2O3S
- 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
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UEnoyl-[acyl-carrier-protein] reductase [NADH] FabI Not Available Escherichia coli (strain K12) - 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 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
- Tosyl compounds / Benzenesulfonyl compounds / Sulfonyls / Organosulfonic acids and derivatives / Boronic acid derivatives / Organic metalloid salts / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organoboron compounds show 2 more
- Substituents
- Aromatic heteropolycyclic compound / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / Boronic acid derivative / Hydrocarbon derivative / Organic metalloid salt / Organic nitrogen compound / Organic oxide / Organic oxygen compound show 11 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- sulfonamide, organonitrogen heterocyclic compound, organoboron compound (CHEBI:83945)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- YEB3W2L5P3
- CAS number
- Not Available
- InChI Key
- UQIDNSKBUXCODH-UHFFFAOYSA-N
- InChI
- InChI=1S/C14H13BN2O3S/c1-11-6-8-13(9-7-11)21(19,20)17-15(18)14-5-3-2-4-12(14)10-16-17/h2-10,18H,1H3
- IUPAC Name
- 2-(4-methylbenzenesulfonyl)-1,2-dihydro-2,3,1-benzodiazaborinin-1-ol
- SMILES
- CC1=CC=C(C=C1)S(=O)(=O)N1N=CC2=C(C=CC=C2)B1O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 481709
- PubChem Substance
- 99444736
- ChemSpider
- 422598
- ChEBI
- 83945
- ChEMBL
- CHEMBL168634
- ZINC
- ZINC000169748506
- PDBe Ligand
- NDT
- PDB Entries
- 1dfg / 7wd3 / 7ykz
Clinical Trials
- Clinical Trials
Clinical Trial & Rare Diseases Add-on Data Package
Explore 4,000+ rare diseases, orphan drugs & condition pairs, clinical trial why stopped data, & more. Preview package Phase Status Purpose Conditions Count Start Date Why Stopped 100+ additional columns Unlock 175K+ rows when you subscribe.View sample data
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 0.038 mg/mL ALOGPS logP 2.37 ALOGPS logP 2.92 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 9.26 Chemaxon pKa (Strongest Basic) 2.08 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 72.19 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 76.7 m3·mol-1 Chemaxon Polarizability 30.5 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 + 0.9607 Blood Brain Barrier + 0.7772 Caco-2 permeable - 0.5611 P-glycoprotein substrate Non-substrate 0.6904 P-glycoprotein inhibitor I Non-inhibitor 0.7883 P-glycoprotein inhibitor II Non-inhibitor 0.9406 Renal organic cation transporter Non-inhibitor 0.8306 CYP450 2C9 substrate Non-substrate 0.5217 CYP450 2D6 substrate Non-substrate 0.7943 CYP450 3A4 substrate Non-substrate 0.6086 CYP450 1A2 substrate Non-inhibitor 0.6115 CYP450 2C9 inhibitor Non-inhibitor 0.6327 CYP450 2D6 inhibitor Non-inhibitor 0.8434 CYP450 2C19 inhibitor Non-inhibitor 0.5096 CYP450 3A4 inhibitor Non-inhibitor 0.935 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9084 Ames test Non AMES toxic 0.634 Carcinogenicity Non-carcinogens 0.6774 Biodegradation Not ready biodegradable 0.9858 Rat acute toxicity 2.2532 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9406 hERG inhibition (predictor II) Non-inhibitor 0.9086
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
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
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Catalyzes the reduction of a carbon-carbon double bond in an enoyl moiety that is covalently linked to an acyl carrier protein (ACP). Involved in the elongation cycle of fatty acid which are used in the lipid metabolism and in the biotin biosynthesis.
- Specific Function
- enoyl-[acyl-carrier-protein] reductase (NADH) activity
- Gene Name
- fabI
- Uniprot ID
- P0AEK4
- Uniprot Name
- Enoyl-[acyl-carrier-protein] reductase [NADH] FabI
- Molecular Weight
- 27863.645 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 21:30 / Updated at June 12, 2020 16:52