2-(TOLUENE-4-SULFONYL)-2H-BENZO[D][1,2,3]DIAZABORININ-1-OL
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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
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- 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
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
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- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Identical protein binding
- Specific 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 i...
- 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