Detailed information for compound 352621

Basic information

Technical information
  • TDR Targets ID: 352621
  • Name: N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxyprop an-2-yl)phenyl]-3-propan-2-yl-1,2-oxazol-5-yl ]pentanamide
  • MW: 452.391 | Formula: C20H22F6N2O3
  • H donors: 2 H acceptors: 3 LogP: 5.23 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCC(=O)Nc1onc(c1c1ccc(cc1)C(C(F)(F)F)(C(F)(F)F)O)C(C)C
  • InChi: 1S/C20H22F6N2O3/c1-4-5-6-14(29)27-17-15(16(11(2)3)28-31-17)12-7-9-13(10-8-12)18(30,19(21,22)23)20(24,25)26/h7-11,30H,4-6H2,1-3H3,(H,27,29)
  • InChiKey: AITHMULMPIQCKA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[3-isopropyl-4-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]isoxazol-5-yl]pentanamide
  • N-[3-isopropyl-4-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]-5-isoxazolyl]pentanamide
  • N-[4-[4-(1,1,1,3,3,3-hexafluoro-2-hydroxy-propan-2-yl)phenyl]-3-propan-2-yl-1,2-oxazol-5-yl]pentanamide
  • N-[3-isopropyl-4-[4-[2,2,2-trifluoro-1-hydroxy-1-(trifluoromethyl)ethyl]phenyl]isoxazol-5-yl]valeramide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens malonyl-CoA decarboxylase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi putative malonyl-CoA decarboxylase Get druggable targets OG5_131397 All targets in OG5_131397
Trypanosoma brucei gambiense malonyl-CoA decarboxylase, mitochondrial precursor, putative Get druggable targets OG5_131397 All targets in OG5_131397
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative Get druggable targets OG5_131397 All targets in OG5_131397
Leishmania mexicana malonyl-coa decarboxylase-like protein Get druggable targets OG5_131397 All targets in OG5_131397
Leishmania braziliensis malonyl-coa decarboxylase-like protein Get druggable targets OG5_131397 All targets in OG5_131397
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative Get druggable targets OG5_131397 All targets in OG5_131397
Leishmania major malonyl-coa decarboxylase-like protein Get druggable targets OG5_131397 All targets in OG5_131397
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131397 All targets in OG5_131397
Leishmania infantum malonyl-coa decarboxylase-like protein Get druggable targets OG5_131397 All targets in OG5_131397
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative Get druggable targets OG5_131397 All targets in OG5_131397
Trypanosoma congolense malonyl-CoA decarboxylase, mitochondrial precursor, putative Get druggable targets OG5_131397 All targets in OG5_131397
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase Get druggable targets OG5_131397 All targets in OG5_131397
Leishmania donovani malonyl-coa decarboxylase-like protein Get druggable targets OG5_131397 All targets in OG5_131397
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
Leishmania major malonyl-coa decarboxylase-like protein 0.0198 0.3587 1
Brugia malayi Cytochrome P450 family protein 0.0057 0.0626 0.0626
Loa Loa (eye worm) cytochrome P450 family protein 0.0057 0.0626 0.0626
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0198 0.3587 1
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.0504 1 0.5
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0027 0 0.5
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0198 0.3587 1
Loa Loa (eye worm) hypothetical protein 0.0504 1 1
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.0198 0.3587 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.14 uM Inhibitory activity against recombinant human MCD MBP fusion protein ChEMBL. 16257202
IC50 (binding) = 0.14 uM Inhibitory activity against recombinant human MCD MBP fusion protein ChEMBL. 16257202

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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