4-[(METHYLSULFONYL)AMINO]BENZOIC ACID
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Identification
- Generic Name
- 4-[(METHYLSULFONYL)AMINO]BENZOIC ACID
- DrugBank Accession Number
- DB07114
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 215.226
Monoisotopic: 215.025228471 - Chemical Formula
- C8H9NO4S
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UBeta-lactamase Not Available Escherichia coli (strain K12) - 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 outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 sulfanilides. These are organic aromatic compounds containing a sulfanilide moiety, with the general structure RS(=O)(=O)NC1=CC=CC=C1.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Sulfanilides
- Direct Parent
- Sulfanilides
- Alternative Parents
- Benzoic acids / Benzoyl derivatives / Organosulfonamides / Organic sulfonamides / Aminosulfonyl compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds show 2 more
- Substituents
- Aminosulfonyl compound / Aromatic homomonocyclic compound / Benzoic acid / Benzoic acid or derivatives / Benzoyl / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic nitrogen compound show 12 more
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- UHN43WS7FF
- CAS number
- Not Available
- InChI Key
- SROHFTOYGFCJAF-UHFFFAOYSA-N
- InChI
- InChI=1S/C8H9NO4S/c1-14(12,13)9-7-4-2-6(3-5-7)8(10)11/h2-5,9H,1H3,(H,10,11)
- IUPAC Name
- 4-methanesulfonamidobenzoic acid
- SMILES
- CS(=O)(=O)NC1=CC=C(C=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 250653
- PubChem Substance
- 99443585
- ChemSpider
- 219537
- BindingDB
- 50324680
- ChEMBL
- CHEMBL339996
- ZINC
- ZINC000000340465
- PDBe Ligand
- 4MB
- PDB Entries
- 2hds / 5rsv / 7ft9 / 7gq7
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 4.8 mg/mL ALOGPS logP 0.86 ALOGPS logP 0.004 Chemaxon logS -1.6 ALOGPS pKa (Strongest Acidic) 4.5 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 83.47 Å2 Chemaxon Rotatable Bond Count 2 Chemaxon Refractivity 50 m3·mol-1 Chemaxon Polarizability 20.12 Å3 Chemaxon Number of Rings 1 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 + 0.9808 Blood Brain Barrier + 0.9125 Caco-2 permeable - 0.6072 P-glycoprotein substrate Non-substrate 0.8833 P-glycoprotein inhibitor I Non-inhibitor 0.9728 P-glycoprotein inhibitor II Non-inhibitor 0.9743 Renal organic cation transporter Non-inhibitor 0.9572 CYP450 2C9 substrate Non-substrate 0.7143 CYP450 2D6 substrate Non-substrate 0.8731 CYP450 3A4 substrate Non-substrate 0.7175 CYP450 1A2 substrate Non-inhibitor 0.8313 CYP450 2C9 inhibitor Non-inhibitor 0.8237 CYP450 2D6 inhibitor Non-inhibitor 0.9429 CYP450 2C19 inhibitor Non-inhibitor 0.8002 CYP450 3A4 inhibitor Non-inhibitor 0.9873 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9526 Ames test Non AMES toxic 0.7846 Carcinogenicity Non-carcinogens 0.741 Biodegradation Not ready biodegradable 0.9783 Rat acute toxicity 1.8788 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9352 hERG inhibition (predictor II) Non-inhibitor 0.931
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-00ks-2910000000-5bce779a153142475add Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-014i-3090000000-7ce6641451a71302d022 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-03k9-0690000000-96d929636d9f603e78d5 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-3900000000-8ccabca422f0a981d72a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-01dj-5950000000-e4f1a7977de3a8e87f20 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-00mo-9300000000-63224a9f1865839cadaa Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0l6r-8900000000-32fbd1ac383ab719dc59 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 153.6717696 predictedDarkChem Lite v0.1.0 [M-H]- 139.31894 predictedDeepCCS 1.0 (2019) [M+H]+ 141.67694 predictedDeepCCS 1.0 (2019) [M+Na]+ 149.09242 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsBeta-lactamase
- Kind
- Protein
- Organism
- Escherichia coli (strain K12)
- Pharmacological action
- Unknown
- General Function
- Beta-lactamase activity
- Specific Function
- This protein is a serine beta-lactamase with a substrate specificity for cephalosporins.
- Gene Name
- ampC
- Uniprot ID
- P00811
- Uniprot Name
- Beta-lactamase
- Molecular Weight
- 41555.3 Da
References
- 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 21:18 / Updated at June 12, 2020 16:52