N-[4-(AMINOSULFONYL)PHENYL]-2-MERCAPTOBENZAMIDE

Identification

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Name
N-[4-(AMINOSULFONYL)PHENYL]-2-MERCAPTOBENZAMIDE
Accession Number
DB07476
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 308.376
Monoisotopic: 308.02893364
Chemical Formula
C13H12N2O3S2
InChI Key
MRLVIVXGUGNENL-UHFFFAOYSA-N
InChI
InChI=1S/C13H12N2O3S2/c14-20(17,18)10-7-5-9(6-8-10)15-13(16)11-3-1-2-4-12(11)19/h1-8,19H,(H,15,16)(H2,14,17,18)
IUPAC Name
N-(4-sulfamoylphenyl)-2-sulfanylbenzamide
SMILES
NS(=O)(=O)C1=CC=C(NC(=O)C2=CC=CC=C2S)C=C1

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
462919
PubChem Substance
99443947
ChemSpider
407220
BindingDB
11053
ChEMBL
CHEMBL386049
HET
BOS
PDB Entries
2hd6

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.0191 mg/mLALOGPS
logP2.17ALOGPS
logP1.76ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)5.35ChemAxon
pKa (Strongest Basic)-4.1ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area89.26 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity81.76 m3·mol-1ChemAxon
Polarizability29.27 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9672
Blood Brain Barrier+0.9448
Caco-2 permeable-0.5091
P-glycoprotein substrateNon-substrate0.8802
P-glycoprotein inhibitor INon-inhibitor0.9377
P-glycoprotein inhibitor IINon-inhibitor0.8783
Renal organic cation transporterNon-inhibitor0.9256
CYP450 2C9 substrateNon-substrate0.6604
CYP450 2D6 substrateNon-substrate0.8605
CYP450 3A4 substrateNon-substrate0.7467
CYP450 1A2 substrateNon-inhibitor0.874
CYP450 2C9 inhibitorNon-inhibitor0.6637
CYP450 2D6 inhibitorNon-inhibitor0.9391
CYP450 2C19 inhibitorNon-inhibitor0.7349
CYP450 3A4 inhibitorNon-inhibitor0.8422
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5168
Ames testNon AMES toxic0.7481
CarcinogenicityNon-carcinogens0.8638
BiodegradationNot ready biodegradable0.9815
Rat acute toxicity1.9076 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9938
hERG inhibition (predictor II)Non-inhibitor0.9006
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

Taxonomy

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
O-sulfanylbenzoic acids and derivatives / Benzenesulfonamides / Benzenesulfonyl compounds / Benzamides / Thiophenols / Benzoyl derivatives / Organosulfonamides / Aminosulfonyl compounds / Secondary carboxylic acid amides / Thiols
show 5 more
Substituents
Benzanilide / Benzenesulfonamide / O-sulfanylbenzoic acid or derivatives / Benzamide / Benzoic acid or derivatives / Benzenesulfonyl group / Benzoyl / Thiophenol / Organosulfonic acid amide / Organic sulfonic acid or derivatives
show 16 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Details
1. 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. 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 September 15, 2010 15:22 / Updated on June 04, 2019 06:41