3-[(4-Carboxy-2-hydroxyphenyl)sulfamoyl]-2-thiophenecarboxylic acid
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Identification
- Generic Name
- 3-[(4-Carboxy-2-hydroxyphenyl)sulfamoyl]-2-thiophenecarboxylic acid
- DrugBank Accession Number
- DB07927
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 343.332
Monoisotopic: 342.982043027 - Chemical Formula
- C12H9NO7S2
- 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
- Hydroxybenzoic acid derivatives / Benzoic acids / Thiophene carboxylic acids / Benzoyl derivatives / 1-hydroxy-2-unsubstituted benzenoids / 1-hydroxy-4-unsubstituted benzenoids / Organosulfonamides / Dicarboxylic acids and derivatives / Aminosulfonyl compounds / Heteroaromatic compounds show 6 more
- Substituents
- 1-hydroxy-2-unsubstituted benzenoid / 1-hydroxy-4-unsubstituted benzenoid / Aminosulfonyl compound / Aromatic heteromonocyclic compound / Benzoic acid / Benzoic acid or derivatives / Benzoyl / Carboxylic acid / Carboxylic acid derivative / Dicarboxylic acid or derivatives show 20 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- RDPXXOOKKRIKFN-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H9NO7S2/c14-8-5-6(11(15)16)1-2-7(8)13-22(19,20)9-3-4-21-10(9)12(17)18/h1-5,13-14H,(H,15,16)(H,17,18)
- IUPAC Name
- 3-[(4-carboxy-2-hydroxyphenyl)sulfamoyl]thiophene-2-carboxylic acid
- SMILES
- OC(=O)C1=C(C=CS1)S(=O)(=O)NC1=C(O)C=C(C=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 657106
- PubChem Substance
- 99444398
- ChemSpider
- 571308
- BindingDB
- 50324682
- ChEMBL
- CHEMBL1222313
- ZINC
- ZINC000003881294
- PDBe Ligand
- HTC
- PDB Entries
- 1xgj
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 0.187 mg/mL ALOGPS logP 1.67 ALOGPS logP 2.04 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 3.04 Chemaxon pKa (Strongest Basic) -6.2 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 141 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 76.27 m3·mol-1 Chemaxon Polarizability 30.73 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 + 0.897 Blood Brain Barrier - 0.6431 Caco-2 permeable - 0.6461 P-glycoprotein substrate Non-substrate 0.84 P-glycoprotein inhibitor I Non-inhibitor 0.9493 P-glycoprotein inhibitor II Non-inhibitor 0.963 Renal organic cation transporter Non-inhibitor 0.9421 CYP450 2C9 substrate Non-substrate 0.6009 CYP450 2D6 substrate Non-substrate 0.8438 CYP450 3A4 substrate Non-substrate 0.6962 CYP450 1A2 substrate Non-inhibitor 0.6544 CYP450 2C9 inhibitor Non-inhibitor 0.5346 CYP450 2D6 inhibitor Non-inhibitor 0.9139 CYP450 2C19 inhibitor Non-inhibitor 0.7245 CYP450 3A4 inhibitor Non-inhibitor 0.8539 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8251 Ames test Non AMES toxic 0.8147 Carcinogenicity Non-carcinogens 0.7157 Biodegradation Not ready biodegradable 0.8889 Rat acute toxicity 2.0844 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9552 hERG inhibition (predictor II) Non-inhibitor 0.8825
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0udi-2911000000-640fc1e62c5895504dd3 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00mo-0039000000-9efeab00fccf453a04d0 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-b0800cf927f5749e2e61 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-00ou-0539000000-38c0f319e2f7ba93b429 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0090000000-1503c9c3e0f38a9c93a8 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-05fv-1940000000-b3c0c9d52f55a6e4a990 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-05n1-2940000000-d61c9f739942f6c25fc1 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]- 169.32553 predictedDeepCCS 1.0 (2019) [M+H]+ 171.68352 predictedDeepCCS 1.0 (2019) [M+Na]+ 178.05281 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 21:27 / Updated at June 12, 2020 16:52