NAV

N-(2-Flouro-Benzyl)-4-Sulfamoyl-Benzamide

Identification

Generic Name
N-(2-Flouro-Benzyl)-4-Sulfamoyl-Benzamide
DrugBank Accession Number
DB02069
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 308.328
Monoisotopic: 308.063091187
Chemical Formula
C14H13FN2O3S
Synonyms
Not Available

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
Avoid life-threatening adverse drug events
Improve clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events & improve clinical decision support.
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCarbonic anhydrase 2Not AvailableHumans
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.
Learn more
Improve decision support & research outcomes with our structured adverse effects data.
Learn more
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 n-benzylbenzamides. These are compounds containing a benzamide moiety that is N-linked to a benzyl group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
N-benzylbenzamides
Alternative Parents
Benzenesulfonamides / Benzenesulfonyl compounds / Benzoyl derivatives / Fluorobenzenes / Organosulfonamides / Aryl fluorides / Aminosulfonyl compounds / Secondary carboxylic acid amides / Organopnictogen compounds / Organooxygen compounds
show 4 more
Substituents
Aminosulfonyl compound / Aromatic homomonocyclic compound / Aryl fluoride / Aryl halide / Benzenesulfonamide / Benzenesulfonyl group / Benzoyl / Carboxamide group / Carboxylic acid derivative / Fluorobenzene
show 17 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
ULYMHSXFSKOHGH-UHFFFAOYSA-N
InChI
InChI=1S/C14H13FN2O3S/c15-13-4-2-1-3-11(13)9-17-14(18)10-5-7-12(8-6-10)21(16,19)20/h1-8H,9H2,(H,17,18)(H2,16,19,20)
IUPAC Name
N-[(2-fluorophenyl)methyl]-4-sulfamoylbenzamide
SMILES
NS(=O)(=O)C1=CC=C(C=C1)C(=O)NCC1=CC=CC=C1F

References

General References
Not Available
PubChem Compound
4290
PubChem Substance
46505771
ChemSpider
4139
BindingDB
12014
PDBe Ligand
FSB
PDB Entries
1g1d / 1g45

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 Solubility0.0278 mg/mLALOGPS
logP1.5ALOGPS
logP1.52Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)9.95Chemaxon
pKa (Strongest Basic)-1.3Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area89.26 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity77.02 m3·mol-1Chemaxon
Polarizability29.83 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9955
Blood Brain Barrier+0.9482
Caco-2 permeable-0.6035
P-glycoprotein substrateNon-substrate0.8189
P-glycoprotein inhibitor INon-inhibitor0.8674
P-glycoprotein inhibitor IINon-inhibitor0.8863
Renal organic cation transporterNon-inhibitor0.8539
CYP450 2C9 substrateNon-substrate0.7593
CYP450 2D6 substrateNon-substrate0.8371
CYP450 3A4 substrateNon-substrate0.6865
CYP450 1A2 substrateNon-inhibitor0.6089
CYP450 2C9 inhibitorNon-inhibitor0.7669
CYP450 2D6 inhibitorNon-inhibitor0.917
CYP450 2C19 inhibitorNon-inhibitor0.6941
CYP450 3A4 inhibitorNon-inhibitor0.8681
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5149
Ames testNon AMES toxic0.7444
CarcinogenicityNon-carcinogens0.7615
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.3155 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9923
hERG inhibition (predictor II)Non-inhibitor0.8446
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

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. Carbonic anhydrase 2
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Essential for bone resorption and osteoclast differentiation (By similarity). Reversible hydration of carbon dioxide. Can hydrate cyanamide to urea. Involved in the regulation of fluid secretion in...
Gene Name
CA2
Uniprot ID
P00918
Uniprot Name
Carbonic anhydrase 2
Molecular Weight
29245.895 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. 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 June 13, 2005 13:24 / Updated at June 12, 2020 16:52