Detailed information for compound 289732

Basic information

Technical information
  • TDR Targets ID: 289732
  • Name: N-[5-tert-butyl-4-[[6-hydroxy-2-[2-(4-hydroxy phenyl)ethyl]-4-oxo-2-propan-2-yl-3H-pyran-5- yl]sulfanyl]-2-methylphenyl]-5-(trifluorometh yl)pyridine-2-sulfonamide
  • MW: 678.782 | Formula: C33H37F3N2O6S2
  • H donors: 3 H acceptors: 6 LogP: 7.97 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: Oc1ccc(cc1)CCC1(CC(=O)C(=C(O1)O)Sc1cc(C)c(cc1C(C)(C)C)NS(=O)(=O)c1ccc(cn1)C(F)(F)F)C(C)C
  • InChi: 1S/C33H37F3N2O6S2/c1-19(2)32(14-13-21-7-10-23(39)11-8-21)17-26(40)29(30(41)44-32)45-27-15-20(3)25(16-24(27)31(4,5)6)38-46(42,43)28-12-9-22(18-37-28)33(34,35)36/h7-12,15-16,18-19,38-39,41H,13-14,17H2,1-6H3
  • InChiKey: OXAZRRUBZWFVQY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[5-tert-butyl-4-[[6-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-isopropyl-4-oxo-3H-pyran-5-yl]sulfanyl]-2-methyl-phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
  • N-[5-tert-butyl-4-[[6-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-isopropyl-4-oxo-3H-pyran-5-yl]thio]-2-methylphenyl]-5-(trifluoromethyl)-2-pyridinesulfonamide
  • N-[5-tert-butyl-4-[[6-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-4-oxo-2-propan-2-yl-3H-pyran-5-yl]sulfanyl]-2-methyl-phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
  • N-[5-tert-butyl-4-[[6-hydroxy-2-[2-(4-hydroxyphenyl)ethyl]-2-isopropyl-4-keto-3H-pyran-5-yl]thio]-2-methyl-phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
  • N-[5-tert-butyl-4-[[2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-4-oxo-6-propan-2-yl-5H-pyran-3-yl]sulfanyl]-2-methylphenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
  • N-[5-tert-butyl-4-[[2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-6-isopropyl-4-oxo-5H-pyran-3-yl]sulfanyl]-2-methyl-phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
  • N-[5-tert-butyl-4-[[2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-6-isopropyl-4-oxo-5H-pyran-3-yl]thio]-2-methylphenyl]-5-(trifluoromethyl)-2-pyridinesulfonamide
  • N-[5-tert-butyl-4-[[2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-6-isopropyl-4-keto-5H-pyran-3-yl]thio]-2-methyl-phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
  • N-[5-tert-butyl-4-[[2-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-4-oxo-6-propan-2-yl-5H-pyran-3-yl]sulfanyl]-2-methyl-phenyl]-5-(trifluoromethyl)pyridine-2-sulfonamide
  • 263842-58-6
  • AIDS-089215
  • (+/-)-2-Pyridinesulfonamide, N-[4-[[5,6-dihydro-4-hydroxy-6-[2-(4-hydroxyphenyl)ethyl]-6-(1-methylethyl)-2-oxo-2H-pyran-3-yl]thio]-5-(1,1-dimethylethyl)-2-methylphenyl]-5-(trifluoromethyl)-
  • Dihydropyran-2-one deriv. 12
  • AIDS089215
  • (+-)-2-Pyridinesulfonamide, N-(4-((5,6-dihydro-4-hydroxy-6-(2-(4-hydroxyphenyl)ethyl)-6-(1-methylethyl)-2-oxo-2H-pyran-3-yl)thio)-5-(1,1-dimethylethyl)-2-methylphenyl)-5-(trifluoromethyl)-

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus glutamate receptor ionotrophic AMPA 3 0.0268 0.0798 0.1465
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0268 0.0798 0.1465
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0268 0.0798 0.1465
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.028 0.0881 0.5
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0268 0.0798 0.1465
Echinococcus multilocularis glutamate receptor, ionotrophic, AMPA 3 0.0268 0.0798 0.1465
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 2 0.0268 0.0798 0.1465
Echinococcus multilocularis glutamate receptor 2 0.0212 0.0389 0.0714
Echinococcus granulosus glutamate receptor NMDA 0.0515 0.2602 0.4779
Loa Loa (eye worm) glutamate receptor 1 0.0212 0.0389 0.5
Brugia malayi Glutamate receptor 1 precursor 0.0212 0.0389 0.5
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.028 0.0881 0.5
Loa Loa (eye worm) glutamate receptor 2 0.0212 0.0389 0.5
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.028 0.0881 0.5
Brugia malayi Glutamate receptor 2 precursor 0.0212 0.0389 0.5
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.028 0.0881 0.5
Echinococcus granulosus nmda type glutamate receptor 0.0904 0.5445 1
Echinococcus multilocularis glutamate receptor NMDA 0.0515 0.2602 0.4779
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0268 0.0798 0.1465
Echinococcus granulosus glutamate receptor 2 0.0268 0.0798 0.1465
Echinococcus multilocularis nmda type glutamate receptor 0.0904 0.5445 1
Echinococcus multilocularis glutamate (NMDA) receptor subunit 0.0212 0.0389 0.0714
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0278 0.0866 0.0497
Echinococcus granulosus Glutamate receptor ionotropic kainate 2 0.0268 0.0798 0.1465
Echinococcus granulosus glutamate NMDA receptor subunit 0.0212 0.0389 0.0714
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0217 0.0423 0.0777
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0217 0.0423 0.0777
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.028 0.0881 0.5
Echinococcus multilocularis glutamate receptor 2 0.0268 0.0798 0.1465
Chlamydia trachomatis glutamine binding protein 0.028 0.0881 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0571 0.3011 0.553
Schistosoma mansoni glutamate receptor NMDA 0.0784 0.4563 0.4343
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0389 0.1679 0.3084
Echinococcus granulosus nmda type glutamate receptor 0.0571 0.3011 0.553

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 0.98 ug hr ml-1 AUC value of the compound in mice ChEMBL. 10715152
AUC (ADMET) = 0.98 ug hr ml-1 AUC value of the compound in mice ChEMBL. 10715152
Cmax (ADMET) = 1.27 uM Tested for maximum plasma concentration in mice ChEMBL. 10715152
Cmax (ADMET) = 1.27 uM Tested for maximum plasma concentration in mice ChEMBL. 10715152
EC50 (functional) = 1.8 uM Effective concentration at which 50% of the HIV-IIIB-infected human lymphocyte-derived CEM cells protected from HIV-1 infection ChEMBL. 10715152
EC50 (functional) = 4.3 uM Effective concentration at which 50% of the HIV-IIIB-infected human lymphocyte-derived CEM cells protected from HIV-1 infection ChEMBL. 10715152
EC50 (functional) = 18 uM Effective concentration at which 50% of the HIV-IIIB-infected human lymphocyte-derived CEM cells protected from HIV-1 infection ChEMBL. 10715152
Ki (binding) = 0.39 nM Tested for binding affinity against HIV protease ChEMBL. 10715152
Ki (binding) = 9.54 nM Tested for binding affinity against HIV protease ChEMBL. 10715152
TC50 (ADMET) = 66 uM Concentration which elicits cytotoxicity in 50% of uninfected human lymphocyte derived CEM cells ChEMBL. 10715152
TC50 (ADMET) = 68 uM Concentration which elicits cytotoxicity in 50% of uninfected human lymphocyte derived CEM cells ChEMBL. 10715152
TC50 (ADMET) = 68 uM Concentration which elicits cytotoxicity in 50% of uninfected human lymphocyte derived CEM cells ChEMBL. 10715152

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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