NAV

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

Identification

Generic Name
N-[4-(AMINOSULFONYL)PHENYL]-2-MERCAPTOBENZAMIDE
DrugBank Accession Number
DB07476
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 308.376
Monoisotopic: 308.02893364
Chemical Formula
C13H12N2O3S2
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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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
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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
O-sulfanylbenzoic acids and derivatives / Benzenesulfonamides / Benzenesulfonyl compounds / Benzamides / Thiophenols / Benzoyl derivatives / Organosulfonamides / Aminosulfonyl compounds / Secondary carboxylic acid amides / Thiols
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Substituents
Aminosulfonyl compound / Aromatic homomonocyclic compound / Arylthiol / Benzamide / Benzanilide / Benzenesulfonamide / Benzenesulfonyl group / Benzoic acid or derivatives / Benzoyl / Carboxamide group
show 16 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
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

References

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

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 Solubility0.0191 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-MSsplash10-000i-0910000000-a5efcc56310664fcc244
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4r-0709000000-2d0437129767bbc01272
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0009000000-2825741306ee073e6731
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0129000000-5f60a552ba909f0e6bcb
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0209000000-5c9f2bcaae54bb0370e3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0079-3930000000-f4038a74397c36084e55
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9520000000-a29736ee4b46015c61a9
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]-163.36507
predicted
DeepCCS 1.0 (2019)
[M+H]+165.76073
predicted
DeepCCS 1.0 (2019)
[M+Na]+171.67323
predicted
DeepCCS 1.0 (2019)

Targets

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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. 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 21:22 / Updated at June 12, 2020 16:52