3-[(3-Nitrophenyl)sulfamoyl]-2-thiophenecarboxylic acid
Star0
Identification
- Generic Name
- 3-[(3-Nitrophenyl)sulfamoyl]-2-thiophenecarboxylic acid
- DrugBank Accession Number
- DB08306
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 328.321
Monoisotopic: 327.982377378 - Chemical Formula
- C11H8N2O6S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
- Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API
- 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
- Nitrobenzenes / Thiophene carboxylic acids / Nitroaromatic compounds / Organosulfonamides / Heteroaromatic compounds / Aminosulfonyl compounds / Propargyl-type 1,3-dipolar organic compounds / Organic oxoazanium compounds / Monocarboxylic acids and derivatives / Carboxylic acids show 5 more
- Substituents
- Allyl-type 1,3-dipolar organic compound / Aminosulfonyl compound / Aromatic heteromonocyclic compound / C-nitro compound / Carboxylic acid / Carboxylic acid derivative / Heteroaromatic compound / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Nitroaromatic compound show 21 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- 850635-41-5
- InChI Key
- CITCNTPVKZFUAJ-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H8N2O6S2/c14-11(15)10-9(4-5-20-10)21(18,19)12-7-2-1-3-8(6-7)13(16)17/h1-6,12H,(H,14,15)
- IUPAC Name
- 3-[(3-nitrophenyl)sulfamoyl]thiophene-2-carboxylic acid
- SMILES
- [H]N(C1=CC(=CC=C1)[N+]([O-])=O)S(=O)(=O)C1=C(SC=C1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 657105
- PubChem Substance
- 99444777
- ChemSpider
- 571307
- ZINC
- ZINC000003881295
- PDBe Ligand
- NST
- PDB Entries
- 1xgi
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 0.00698 mg/mL ALOGPS logP 2.03 ALOGPS logP 1.97 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 3.06 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 126.61 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 73.36 m3·mol-1 Chemaxon Polarizability 29 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 + 0.7733 Blood Brain Barrier + 0.6018 Caco-2 permeable - 0.5944 P-glycoprotein substrate Non-substrate 0.8578 P-glycoprotein inhibitor I Non-inhibitor 0.9121 P-glycoprotein inhibitor II Non-inhibitor 0.6849 Renal organic cation transporter Non-inhibitor 0.9269 CYP450 2C9 substrate Non-substrate 0.6141 CYP450 2D6 substrate Non-substrate 0.8259 CYP450 3A4 substrate Non-substrate 0.6873 CYP450 1A2 substrate Inhibitor 0.5268 CYP450 2C9 inhibitor Non-inhibitor 0.6393 CYP450 2D6 inhibitor Non-inhibitor 0.8377 CYP450 2C19 inhibitor Non-inhibitor 0.7295 CYP450 3A4 inhibitor Inhibitor 0.5065 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6257 Ames test Non AMES toxic 0.6142 Carcinogenicity Non-carcinogens 0.7036 Biodegradation Not ready biodegradable 0.9848 Rat acute toxicity 2.3826 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9823 hERG inhibition (predictor II) Non-inhibitor 0.9154
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-000i-6921000000-3747741870ca8d4733af 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]- 160.49806 predictedDeepCCS 1.0 (2019) [M+H]+ 162.8561 predictedDeepCCS 1.0 (2019) [M+Na]+ 169.5359 predictedDeepCCS 1.0 (2019)
Targets
Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock newinsights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
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 21:30 / Updated at June 12, 2020 16:52