Identification
- Generic Name
- 3-[(4-CHLOROANILINO)SULFONYL]THIOPHENE-2-CARBOXYLIC ACID
- DrugBank Accession Number
- DB08573
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 3-[(4-CHLOROANILINO)SULFONYL]THIOPHENE-2-CARBOXYLIC ACID (DB08573)
- Weight
- Average: 317.769
Monoisotopic: 316.958326836 - Chemical Formula
- C11H8ClNO4S2
- 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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- 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.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
- Thiophene carboxylic acids / Chlorobenzenes / Organosulfonamides / Aryl chlorides / Heteroaromatic compounds / Aminosulfonyl compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organooxygen compounds show 4 more
- Substituents
- Aminosulfonyl compound / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Carboxylic acid / Carboxylic acid derivative / Chlorobenzene / Halobenzene / Heteroaromatic compound / Hydrocarbon derivative show 19 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
- YRWKEEDITQJPCZ-UHFFFAOYSA-N
- InChI
- InChI=1S/C11H8ClNO4S2/c12-7-1-3-8(4-2-7)13-19(16,17)9-5-6-18-10(9)11(14)15/h1-6,13H,(H,14,15)
- IUPAC Name
- 3-[(4-chlorophenyl)sulfamoyl]thiophene-2-carboxylic acid
- SMILES
- OC(=O)C1=C(C=CS1)S(=O)(=O)NC1=CC=C(Cl)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 446853
- PubChem Substance
- 99445044
- ChemSpider
- 394101
- BindingDB
- 50167950
- ChEMBL
- CHEMBL372227
- ZINC
- ZINC000000116295
- PDBe Ligand
- STC
- PDB Entries
- 1l2s
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 0.0199 mg/mL ALOGPS logP 3 ALOGPS logP 2.64 ChemAxon logS -4.2 ALOGPS pKa (Strongest Acidic) 3.06 ChemAxon Physiological Charge -2 ChemAxon Hydrogen Acceptor Count 4 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 83.47 Å2 ChemAxon Rotatable Bond Count 3 ChemAxon Refractivity 71.84 m3·mol-1 ChemAxon Polarizability 28.3 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 + 0.9226 Blood Brain Barrier + 0.5669 Caco-2 permeable - 0.5949 P-glycoprotein substrate Non-substrate 0.8895 P-glycoprotein inhibitor I Non-inhibitor 0.9496 P-glycoprotein inhibitor II Non-inhibitor 0.9385 Renal organic cation transporter Non-inhibitor 0.9349 CYP450 2C9 substrate Non-substrate 0.6374 CYP450 2D6 substrate Non-substrate 0.8496 CYP450 3A4 substrate Non-substrate 0.7171 CYP450 1A2 substrate Non-inhibitor 0.5656 CYP450 2C9 inhibitor Non-inhibitor 0.7479 CYP450 2D6 inhibitor Non-inhibitor 0.9146 CYP450 2C19 inhibitor Non-inhibitor 0.7632 CYP450 3A4 inhibitor Non-inhibitor 0.8308 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7641 Ames test Non AMES toxic 0.805 Carcinogenicity Non-carcinogens 0.7028 Biodegradation Not ready biodegradable 0.9931 Rat acute toxicity 2.2432 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9774 hERG inhibition (predictor II) Non-inhibitor 0.936
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- 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 21:32 / Updated at June 12, 2020 16:52