5'-ACETYL-4-{[(2,4-DIMETHYLPHENYL)SULFONYL]AMINO}-2,2'-BITHIOPHENE-5-CARBOXYLIC ACID
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Identification
- Generic Name
- 5'-ACETYL-4-{[(2,4-DIMETHYLPHENYL)SULFONYL]AMINO}-2,2'-BITHIOPHENE-5-CARBOXYLIC ACID
- DrugBank Accession Number
- DB08556
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 435.537
Monoisotopic: 435.026884729 - Chemical Formula
- C19H17NO5S3
- 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 bi- and oligothiophenes. These are organic compounds containing two or more linked thiophene rings. Thiophene is a five-member aromatic ring with one sulfur and four carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Bi- and oligothiophenes
- Sub Class
- Not Available
- Direct Parent
- Bi- and oligothiophenes
- Alternative Parents
- Benzenesulfonamides / Benzenesulfonyl compounds / m-Xylenes / Thiophene carboxylic acids / 2,3,5-trisubstituted thiophenes / Aryl alkyl ketones / 2,5-disubstituted thiophenes / Organosulfonamides / Vinylogous amides / Aminosulfonyl compounds show 7 more
- Substituents
- 2,3,5-trisubstituted thiophene / 2,5-disubstituted thiophene / Aminosulfonyl compound / Aromatic heteromonocyclic compound / Aryl alkyl ketone / Aryl ketone / Benzenesulfonamide / Benzenesulfonyl group / Benzenoid / Bithiophene show 24 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
- CMHHNHDPPWDNAH-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H17NO5S3/c1-10-4-7-17(11(2)8-10)28(24,25)20-13-9-16(27-18(13)19(22)23)15-6-5-14(26-15)12(3)21/h4-9,20H,1-3H3,(H,22,23)
- IUPAC Name
- 5'-acetyl-4-(2,4-dimethylbenzenesulfonamido)-[2,2'-bithiophene]-5-carboxylic acid
- SMILES
- CC(=O)C1=CC=C(S1)C1=CC(NS(=O)(=O)C2=CC=C(C)C=C2C)=C(S1)C(O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 9543496
- PubChem Substance
- 99445027
- ChemSpider
- 7822448
- ZINC
- ZINC000016051918
- PDBe Ligand
- SNH
- PDB Entries
- 2d41
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 0.0093 mg/mL ALOGPS logP 3.45 ALOGPS logP 4.17 Chemaxon logS -4.7 ALOGPS pKa (Strongest Acidic) 3.8 Chemaxon pKa (Strongest Basic) -7.8 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 100.54 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 109.12 m3·mol-1 Chemaxon Polarizability 43.68 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 + 0.9521 Blood Brain Barrier - 0.6526 Caco-2 permeable - 0.6274 P-glycoprotein substrate Non-substrate 0.874 P-glycoprotein inhibitor I Non-inhibitor 0.8786 P-glycoprotein inhibitor II Inhibitor 0.5136 Renal organic cation transporter Non-inhibitor 0.9558 CYP450 2C9 substrate Non-substrate 0.572 CYP450 2D6 substrate Non-substrate 0.8351 CYP450 3A4 substrate Non-substrate 0.7037 CYP450 1A2 substrate Non-inhibitor 0.7603 CYP450 2C9 inhibitor Non-inhibitor 0.5994 CYP450 2D6 inhibitor Non-inhibitor 0.9087 CYP450 2C19 inhibitor Non-inhibitor 0.6555 CYP450 3A4 inhibitor Non-inhibitor 0.5098 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5686 Ames test Non AMES toxic 0.7805 Carcinogenicity Non-carcinogens 0.5768 Biodegradation Not ready biodegradable 0.991 Rat acute toxicity 2.1966 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9858 hERG inhibition (predictor II) Non-inhibitor 0.8531
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-014i-4975300000-79dc68da60718a015254 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-00kr-0800900000-8a509ea1e32aa2e91e8b Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-001m-0009600000-a053fa1432babc4812c1 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-3950200000-966f0f75546510306e4f Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-5e863a87b446816ab49d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-056r-9321200000-f679c25c2ce290edcb96 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-001i-0239200000-e35ddaa0b71d9c7f29cf 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]- 187.80037 predictedDeepCCS 1.0 (2019) [M+H]+ 190.15837 predictedDeepCCS 1.0 (2019) [M+Na]+ 196.78288 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 21:32 / Updated at June 12, 2020 16:52