NAV

2-({[4-bromo-3-(diethylsulfamoyl)phenyl]carbonyl}amino)benzoic acid

Identification

Generic Name
2-({[4-bromo-3-(diethylsulfamoyl)phenyl]carbonyl}amino)benzoic acid
DrugBank Accession Number
DB07429
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 455.323
Monoisotopic: 454.019805065
Chemical Formula
C18H19BrN2O5S
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
U3-oxoacyl-[acyl-carrier-protein] synthase 3Not AvailableEnterococcus faecalis (strain ATCC 700802 / V583)
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Anilides
Direct Parent
Benzanilides
Alternative Parents
4-halobenzoic acids and derivatives / Benzenesulfonamides / Benzamides / Benzenesulfonyl compounds / Benzoic acids / Benzoyl derivatives / Bromobenzenes / Organosulfonamides / Aryl bromides / Vinylogous amides
show 10 more
Substituents
4-halobenzoic acid or derivatives / Aminosulfonyl compound / Aromatic homomonocyclic compound / Aryl bromide / Aryl halide / Benzamide / Benzanilide / Benzenesulfonamide / Benzenesulfonyl group / Benzoic acid
show 25 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
VNOMZKMKBNFCMC-UHFFFAOYSA-N
InChI
InChI=1S/C18H19BrN2O5S/c1-3-21(4-2)27(25,26)16-11-12(9-10-14(16)19)17(22)20-15-8-6-5-7-13(15)18(23)24/h5-11H,3-4H2,1-2H3,(H,20,22)(H,23,24)
IUPAC Name
2-[4-bromo-3-(diethylsulfamoyl)benzamido]benzoic acid
SMILES
CCN(CC)S(=O)(=O)C1=CC(=CC=C1Br)C(=O)NC1=CC=CC=C1C(O)=O

References

General References
Not Available
PubChem Compound
1121782
PubChem Substance
99443900
ChemSpider
955118
BindingDB
23570
ChEMBL
CHEMBL178657
ZINC
ZINC000000859479
PDBe Ligand
B82

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility0.00664 mg/mLALOGPS
logP2.69ALOGPS
logP3.91Chemaxon
logS-4.8ALOGPS
pKa (Strongest Acidic)3.55Chemaxon
pKa (Strongest Basic)-4.1Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area103.78 Å2Chemaxon
Rotatable Bond Count6Chemaxon
Refractivity107.92 m3·mol-1Chemaxon
Polarizability41.48 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8817
Blood Brain Barrier-0.6036
Caco-2 permeable-0.5987
P-glycoprotein substrateNon-substrate0.5801
P-glycoprotein inhibitor INon-inhibitor0.8229
P-glycoprotein inhibitor IINon-inhibitor0.6244
Renal organic cation transporterNon-inhibitor0.9143
CYP450 2C9 substrateNon-substrate0.5568
CYP450 2D6 substrateNon-substrate0.827
CYP450 3A4 substrateNon-substrate0.6627
CYP450 1A2 substrateNon-inhibitor0.8015
CYP450 2C9 inhibitorInhibitor0.7052
CYP450 2D6 inhibitorNon-inhibitor0.8575
CYP450 2C19 inhibitorNon-inhibitor0.7062
CYP450 3A4 inhibitorNon-inhibitor0.8864
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5825
Ames testNon AMES toxic0.7081
CarcinogenicityNon-carcinogens0.6252
BiodegradationNot ready biodegradable0.997
Rat acute toxicity2.4891 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9903
hERG inhibition (predictor II)Non-inhibitor0.7553
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014r-0007900000-76d3510db840b533378c
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4l-0004900000-b9ce40f798f09520c3fd
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0apr-4019700000-840fda6253aaa28dec62
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0029000000-facb47a880428a9e8963
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-1339400000-d624ab3a807c35c3302d
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-08i9-2069100000-3a0368ac442c02b0fb5b
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-194.65707
predicted
DeepCCS 1.0 (2019)
[M+H]+197.29764
predicted
DeepCCS 1.0 (2019)
[M+Na]+204.69719
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. 3-oxoacyl-[acyl-carrier-protein] synthase 3
Kind
Protein
Organism
Enterococcus faecalis (strain ATCC 700802 / V583)
Pharmacological action
Unknown
General Function
Beta-ketoacyl-acyl-carrier-protein synthase iii activity
Specific Function
Catalyzes the condensation reaction of fatty acid synthesis by the addition to an acyl acceptor of two carbons from malonyl-ACP. Catalyzes the first condensation reaction which initiates fatty acid...
Gene Name
fabH
Uniprot ID
Q820T1
Uniprot Name
3-oxoacyl-[acyl-carrier-protein] synthase 3
Molecular Weight
35181.65 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 21:21 / Updated at June 12, 2020 16:52