Detailed information for compound 433292

Basic information

Technical information
  • TDR Targets ID: 433292
  • Name: (5S)-N-[(2S,4S,5S)-5-[[2-(1,3-benzodioxol-5-y l)acetyl]amino]-4-hydroxy-1,6-diphenylhexan-2 -yl]-2-oxo-3-phenyl-1,3-oxazolidine-5-carboxa mide
  • MW: 635.706 | Formula: C37H37N3O7
  • H donors: 3 H acceptors: 4 LogP: 5.35 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Cc1ccc2c(c1)OCO2)N[C@H]([C@H](C[C@H](Cc1ccccc1)NC(=O)[C@H]1OC(=O)N(C1)c1ccccc1)O)Cc1ccccc1
  • InChi: 1S/C37H37N3O7/c41-31(30(19-26-12-6-2-7-13-26)39-35(42)21-27-16-17-32-33(20-27)46-24-45-32)22-28(18-25-10-4-1-5-11-25)38-36(43)34-23-40(37(44)47-34)29-14-8-3-9-15-29/h1-17,20,28,30-31,34,41H,18-19,21-24H2,(H,38,43)(H,39,42)/t28-,30-,31-,34-/m0/s1
  • InChiKey: RWBIVIUXFGDQLF-JSRYUEOTSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (5S)-N-[(1S,3S,4S)-4-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-1-benzyl-3-hydroxy-5-phenyl-pentyl]-2-oxo-3-phenyl-oxazolidine-5-carboxamide
  • (5S)-N-[(1S,3S,4S)-4-[[2-(1,3-benzodioxol-5-yl)-1-oxoethyl]amino]-1-benzyl-3-hydroxy-5-phenylpentyl]-2-oxo-3-phenyl-5-oxazolidinecarboxamide
  • (5S)-N-[(2S,4S,5S)-5-[2-(1,3-benzodioxol-5-yl)ethanoylamino]-4-hydroxy-1,6-diphenyl-hexan-2-yl]-2-oxo-3-phenyl-1,3-oxazolidine-5-carboxamide
  • (5S)-N-[(1S,3S,4S)-4-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-1-benzyl-3-hydroxy-5-phenyl-pentyl]-2-keto-3-phenyl-oxazolidine-5-carboxamide
  • (5S)-N-[(2S,4S,5S)-5-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-4-hydroxy-1,6-di(phenyl)hexan-2-yl]-2-oxo-3-phenyl-1,3-oxazolidine-5-carboxamide
  • (5S)-N-[(1S,3S,4S)-4-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]-2-oxo-3-phenyl-oxazolidine-5-carboxamide
  • (5S)-N-[(1S,3S,4S)-4-[[2-(1,3-benzodioxol-5-yl)-1-oxoethyl]amino]-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]-2-oxo-3-phenyl-5-oxazolidinecarboxamide
  • (5S)-N-[(1S,3S,4S)-4-[[2-(1,3-benzodioxol-5-yl)acetyl]amino]-1-(benzyl)-3-hydroxy-5-phenyl-pentyl]-2-keto-3-phenyl-oxazolidine-5-carboxamide
  • (5S)-N-[(2S,4S,5S)-5-[2-(1,3-benzodioxol-5-yl)ethanoylamino]-4-hydroxy-1,6-di(phenyl)hexan-2-yl]-2-oxo-3-phenyl-1,3-oxazolidine-5-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Protease Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) Get druggable targets OG5_131408 All targets in OG5_131408
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Entamoeba histolytica retroviral aspartyl protease domain-containing protein Protease   99 aa 102 aa 32.4 %
Entamoeba histolytica retroviral aspartyl protease domain-containing protein Protease   99 aa 102 aa 32.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) phosphatidylinositol 3 0.0219 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0219 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0219 0.0271 1
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0219 0.0271 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0219 0.0271 1
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0219 0.0271 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0219 0.0271 1
Trypanosoma cruzi hypothetical protein, conserved 0.1097 0.32 1
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0278 0.0468 0.0452
Trichomonas vaginalis PIKK family atypical protein kinase 0.0219 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0219 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0219 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0219 0.0271 1
Giardia lamblia GTOR 0.0219 0.0271 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0219 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0219 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0219 0.0271 1
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.1528 0.4635 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0219 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0219 0.0271 1
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.3137 1 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0219 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0219 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0219 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0219 0.0271 1
Leishmania major hypothetical protein, conserved 0.1139 0.334 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0219 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0219 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0219 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0219 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0219 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0219 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0219 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0219 0.0271 1
Toxoplasma gondii target of rapamycin (TOR), putative 0.0219 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0219 0.0271 1
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0219 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0219 0.0271 1
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0219 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0219 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0219 0.0271 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0219 0.0271 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0219 0.0271 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0219 0.0271 0.5
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0219 0.0271 0.5
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0219 0.0271 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0219 0.0271 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 657 nM Inhibition of Wild type HIV1 Protease by FRET based assay ChEMBL. 17696512
Ki (binding) = 657 nM Inhibition of Wild type HIV1 Protease by FRET based assay ChEMBL. 17696512

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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