5-(4-CYANOPHENYL)-3-{[(2-METHYLPHENYL)SULFONYL]AMINO}THIOPHENE-2-CARBOXYLIC ACID
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Identification
- Generic Name
- 5-(4-CYANOPHENYL)-3-{[(2-METHYLPHENYL)SULFONYL]AMINO}THIOPHENE-2-CARBOXYLIC ACID
- DrugBank Accession Number
- DB07547
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 398.455
Monoisotopic: 398.039498326 - Chemical Formula
- C19H14N2O4S2
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UGenome polyprotein Not Available Hepatitis C virus subtype 1b - 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 benzenesulfonamides. These are organic compounds containing a sulfonamide group that is S-linked to a benzene ring.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Benzenesulfonamides
- Direct Parent
- Benzenesulfonamides
- Alternative Parents
- Benzenesulfonyl compounds / Thiophene carboxylic acids / 2,3,5-trisubstituted thiophenes / Benzonitriles / Toluenes / Organosulfonamides / Vinylogous amides / Aminosulfonyl compounds / Heteroaromatic compounds / Nitriles show 6 more
- Substituents
- 2,3,5-trisubstituted thiophene / Aminosulfonyl compound / Aromatic heteromonocyclic compound / Benzenesulfonamide / Benzenesulfonyl group / Benzonitrile / Carbonitrile / Carboxylic acid / Carboxylic acid derivative / Heteroaromatic compound 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
- RYXAHMSZLLIPRO-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H14N2O4S2/c1-12-4-2-3-5-17(12)27(24,25)21-15-10-16(26-18(15)19(22)23)14-8-6-13(11-20)7-9-14/h2-10,21H,1H3,(H,22,23)
- IUPAC Name
- 5-(4-cyanophenyl)-3-(2-methylbenzenesulfonamido)thiophene-2-carboxylic acid
- SMILES
- CC1=CC=CC=C1S(=O)(=O)NC1=C(SC(=C1)C1=CC=C(C=C1)C#N)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9543494
- PubChem Substance
- 99444018
- ChemSpider
- 7822446
- ZINC
- ZINC000016051916
- PDBe Ligand
- CCT
- PDB Entries
- 2d3u
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 0.00406 mg/mL ALOGPS logP 3.45 ALOGPS logP 4.04 Chemaxon logS -5 ALOGPS pKa (Strongest Acidic) 3.82 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 107.26 Å2 Chemaxon Rotatable Bond Count 4 Chemaxon Refractivity 102.72 m3·mol-1 Chemaxon Polarizability 40.53 Å3 Chemaxon Number of Rings 3 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 + 0.9199 Blood Brain Barrier - 0.68 Caco-2 permeable - 0.6101 P-glycoprotein substrate Non-substrate 0.841 P-glycoprotein inhibitor I Non-inhibitor 0.8841 P-glycoprotein inhibitor II Inhibitor 0.6429 Renal organic cation transporter Non-inhibitor 0.9364 CYP450 2C9 substrate Substrate 0.5719 CYP450 2D6 substrate Non-substrate 0.8238 CYP450 3A4 substrate Non-substrate 0.7368 CYP450 1A2 substrate Non-inhibitor 0.7719 CYP450 2C9 inhibitor Inhibitor 0.5459 CYP450 2D6 inhibitor Non-inhibitor 0.9045 CYP450 2C19 inhibitor Non-inhibitor 0.5724 CYP450 3A4 inhibitor Inhibitor 0.5 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5596 Ames test Non AMES toxic 0.7604 Carcinogenicity Non-carcinogens 0.6349 Biodegradation Not ready biodegradable 1.0 Rat acute toxicity 2.1610 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9889 hERG inhibition (predictor II) Non-inhibitor 0.8342
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0zfu-5529000000-3d2047b44f3ef5e4de68 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0007-9006000000-483fe244f4d4131e0409 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9010000000-750fd6899e18c5eaf442 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0009000000-a2a37b058bbf09ffb6b4 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-9113000000-74aa865508c179efd97c Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0ufr-0059000000-efccbfba0b215038c83c Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0914000000-bb5358a27b4d014384b3 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]- 185.70511 predictedDeepCCS 1.0 (2019) [M+H]+ 188.0631 predictedDeepCCS 1.0 (2019) [M+Na]+ 194.54054 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsGenome polyprotein
- Kind
- Protein
- Organism
- Hepatitis C virus subtype 1b
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Not Available
- Gene Name
- Not Available
- Uniprot ID
- Q99AU2
- Uniprot Name
- Genome polyprotein
- Molecular Weight
- 327008.345 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 21:23 / Updated at June 12, 2020 16:52