2-(TOLUENE-4-SULFONYL)-2H-BENZO[D][1,2,3]DIAZABORININ-1-OL

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
TargetActionsOrganism
UEnoyl-[acyl-carrier-protein] reductase [NADH] FabINot AvailableEscherichia 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
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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
PubChem Compound
481709
PubChem Substance
99444736
ChemSpider
422598
ChEBI
83945
ChEMBL
CHEMBL168634
ZINC
ZINC000169748506
PDBe Ligand
NDT
PDB Entries
1dfg / 7wd3 / 7ykz

Clinical Trials

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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
PropertyValueSource
Water Solubility0.038 mg/mLALOGPS
logP2.37ALOGPS
logP2.92Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)9.26Chemaxon
pKa (Strongest Basic)2.08Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area72.19 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity76.7 m3·mol-1Chemaxon
Polarizability30.5 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9607
Blood Brain Barrier+0.7772
Caco-2 permeable-0.5611
P-glycoprotein substrateNon-substrate0.6904
P-glycoprotein inhibitor INon-inhibitor0.7883
P-glycoprotein inhibitor IINon-inhibitor0.9406
Renal organic cation transporterNon-inhibitor0.8306
CYP450 2C9 substrateNon-substrate0.5217
CYP450 2D6 substrateNon-substrate0.7943
CYP450 3A4 substrateNon-substrate0.6086
CYP450 1A2 substrateNon-inhibitor0.6115
CYP450 2C9 inhibitorNon-inhibitor0.6327
CYP450 2D6 inhibitorNon-inhibitor0.8434
CYP450 2C19 inhibitorNon-inhibitor0.5096
CYP450 3A4 inhibitorNon-inhibitor0.935
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9084
Ames testNon AMES toxic0.634
CarcinogenicityNon-carcinogens0.6774
BiodegradationNot ready biodegradable0.9858
Rat acute toxicity2.2532 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9406
hERG inhibition (predictor II)Non-inhibitor0.9086
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-05mo-8930000000-d3c5c304a7a69819c5f3
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-2009000000-dc35270f982b39cdc0ec
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0390000000-b2796bcc956bc287e07d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0f6y-9607000000-37bbb2e26450b34dfbb5
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-cc4739f018358f9cad9c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9700000000-57d4d17167c822a0d838
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0fh0-3900000000-115e4801c84df32f245a
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
  1. 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