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
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Learn More- Structure
Structure for N-(2,6-Diflouro-Benzyl)-4-Sulfamoyl-Benzamide (DB03844)
- Weight
- Average: 326.318
Monoisotopic: 326.05366936 - Chemical Formula
- C14H12F2N2O3S
- Synonyms
- Not Available
Pharmacology
- Indication
- Not Available
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UCarbonic anhydrase 2 Not Available Humans - 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
Learn about our commercial Adverse Effects data.
Learn More- 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
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 0.021 mg/mL ALOGPS logP 1.96 ALOGPS logP 1.66 ChemAxon logS -4.2 ALOGPS pKa (Strongest Acidic) 9.95 ChemAxon pKa (Strongest Basic) -1.3 ChemAxon Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 3 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 89.26 Å2 ChemAxon Rotatable Bond Count 4 ChemAxon Refractivity 77.24 m3·mol-1 ChemAxon Polarizability 29.92 Å3 ChemAxon Number of Rings 2 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 + 0.9955 Blood Brain Barrier + 0.9482 Caco-2 permeable - 0.6035 P-glycoprotein substrate Non-substrate 0.8189 P-glycoprotein inhibitor I Non-inhibitor 0.8674 P-glycoprotein inhibitor II Non-inhibitor 0.8863 Renal organic cation transporter Non-inhibitor 0.8539 CYP450 2C9 substrate Non-substrate 0.7593 CYP450 2D6 substrate Non-substrate 0.8371 CYP450 3A4 substrate Non-substrate 0.6865 CYP450 1A2 substrate Non-inhibitor 0.6089 CYP450 2C9 inhibitor Non-inhibitor 0.7669 CYP450 2D6 inhibitor Non-inhibitor 0.917 CYP450 2C19 inhibitor Non-inhibitor 0.6941 CYP450 3A4 inhibitor Non-inhibitor 0.8681 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5149 Ames test Non AMES toxic 0.7444 Carcinogenicity Non-carcinogens 0.7615 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.3155 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9923 hERG inhibition (predictor II) Non-inhibitor 0.8446
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
- 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
- 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]
- 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]
- 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 07:24 / Updated on June 12, 2020 10:52
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