N-(2,6-Diflouro-Benzyl)-4-Sulfamoyl-Benzamide

Identification

Name
N-(2,6-Diflouro-Benzyl)-4-Sulfamoyl-Benzamide
Accession Number
DB03844
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 326.318
Monoisotopic: 326.05366936
Chemical Formula
C14H12F2N2O3S
Synonyms
Not Available

Pharmacology

Pharmacology
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Indication
Not Available
Contraindications & Blackbox Warnings
Contraindications
Contraindications & Blackbox Warnings
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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
Medicalerrors
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Toxicity
Not Available
Affected organisms
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

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ZFNCKGXGCCDDFN-UHFFFAOYSA-N
InChI
InChI=1S/C14H12F2N2O3S/c15-12-2-1-3-13(16)11(12)8-18-14(19)9-4-6-10(7-5-9)22(17,20)21/h1-7H,8H2,(H,18,19)(H2,17,20,21)
IUPAC Name
N-[(2,6-difluorophenyl)methyl]-4-sulfamoylbenzamide
SMILES
NS(=O)(=O)C1=CC=C(C=C1)C(=O)NCC1=C(F)C=CC=C1F

References

General References
Not Available
PubChem Compound
4288
PubChem Substance
46506893
ChemSpider
4137
BindingDB
12019
ZINC
ZINC000003591119
PDBe Ligand
F6B
PDB Entries
1g48 / 1g53

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 Solubility0.021 mg/mLALOGPS
logP1.96ALOGPS
logP1.66ChemAxon
logS-4.2ALOGPS
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
Refractivity77.24 m3·mol-1ChemAxon
Polarizability29.92 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

Drugtargets
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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. [PubMed:17139284]
  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. [PubMed:17016423]
  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. [PubMed:10592235]

Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52