S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6-methyl-3,4-dihydroquinoline-1(2H)-carbothioate
Identification
- Generic Name
- S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6-methyl-3,4-dihydroquinoline-1(2H)-carbothioate
- DrugBank Accession Number
- DB08494
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for S-{2-[(2-chloro-4-sulfamoylphenyl)amino]-2-oxoethyl} 6-methyl-3,4-dihydroquinoline-1(2H)-carbothioate (DB08494)
- Weight
- Average: 453.963
Monoisotopic: 453.05837523 - Chemical Formula
- C19H20ClN3O4S2
- 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
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Not Available
- Mechanism of action
Target Actions Organism UGag-Pol polyprotein Not Available - 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 hydroquinolines. These are derivatives of quinoline in which in which at least one double bond in the quinoline moiety are reduced by adding two hydrogen atoms.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Quinolines and derivatives
- Sub Class
- Hydroquinolines
- Direct Parent
- Hydroquinolines
- Alternative Parents
- Benzenesulfonamides / Anilides / Benzenesulfonyl compounds / N-arylamides / Chlorobenzenes / Aryl chlorides / Organosulfonamides / Aminosulfonyl compounds / Organic carbonic acids and derivatives / Secondary carboxylic acid amides show 8 more
- Substituents
- Aminosulfonyl compound / Anilide / Aromatic heteropolycyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenesulfonamide / Benzenesulfonyl group / Benzenoid / Carbonic acid derivative show 25 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- AWAKIULNKVOBKE-UHFFFAOYSA-N
- InChI
- InChI=1S/C19H20ClN3O4S2/c1-12-4-7-17-13(9-12)3-2-8-23(17)19(25)28-11-18(24)22-16-6-5-14(10-15(16)20)29(21,26)27/h4-7,9-10H,2-3,8,11H2,1H3,(H,22,24)(H2,21,26,27)
- IUPAC Name
- N-(2-chloro-4-sulfamoylphenyl)-2-(6-methyl-1,2,3,4-tetrahydroquinoline-1-carbonylsulfanyl)acetamide
- SMILES
- CC1=CC2=C(C=C1)N(CCC2)C(=O)SCC(=O)NC1=C(Cl)C=C(C=C1)S(N)(=O)=O
References
- General References
- Not Available
- External Links
- PubChem Compound
- 24878044
- PubChem Substance
- 99444965
- ChemSpider
- 24656011
- ChEMBL
- CHEMBL1078535
- ZINC
- ZINC000049014194
- PDBe Ligand
- RT3
- PDB Entries
- 3i0r
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 0.00693 mg/mL ALOGPS logP 2.93 ALOGPS logP 3.26 Chemaxon logS -4.8 ALOGPS pKa (Strongest Acidic) 9.6 Chemaxon pKa (Strongest Basic) -0.87 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 109.57 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 116.38 m3·mol-1 Chemaxon Polarizability 46.45 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 + 0.619 Blood Brain Barrier + 0.8446 Caco-2 permeable - 0.6549 P-glycoprotein substrate Substrate 0.5168 P-glycoprotein inhibitor I Non-inhibitor 0.6782 P-glycoprotein inhibitor II Non-inhibitor 0.5703 Renal organic cation transporter Non-inhibitor 0.7625 CYP450 2C9 substrate Non-substrate 0.773 CYP450 2D6 substrate Non-substrate 0.818 CYP450 3A4 substrate Substrate 0.5597 CYP450 1A2 substrate Non-inhibitor 0.7135 CYP450 2C9 inhibitor Inhibitor 0.5595 CYP450 2D6 inhibitor Non-inhibitor 0.7632 CYP450 2C19 inhibitor Inhibitor 0.64 CYP450 3A4 inhibitor Inhibitor 0.6278 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9375 Ames test Non AMES toxic 0.6488 Carcinogenicity Non-carcinogens 0.7609 Biodegradation Not ready biodegradable 0.9892 Rat acute toxicity 2.2440 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8889 hERG inhibition (predictor II) Non-inhibitor 0.5665
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key 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
- Not Available
- Pharmacological action
- Unknown
- General Function
- Zinc ion binding
- Specific Function
- Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
- Gene Name
- gag-pol
- Uniprot ID
- P04585
- Uniprot Name
- Gag-Pol polyprotein
- Molecular Weight
- 162041.05 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