Detailed information for compound 329940

Basic information

Technical information
  • TDR Targets ID: 329940
  • Name: 4,4-bis(4-fluorophenyl)-N-piperidin-4-ylbutan amide; oxalic acid
  • MW: 448.46 | Formula: C23H26F2N2O5
  • H donors: 4 H acceptors: 5 LogP: 1.04 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(=O)O.O=C(NC1CCNCC1)CCC(c1ccc(cc1)F)c1ccc(cc1)F
  • InChi: 1S/C21H24F2N2O.C2H2O4/c22-17-5-1-15(2-6-17)20(16-3-7-18(23)8-4-16)9-10-21(26)25-19-11-13-24-14-12-19;3-1(4)2(5)6/h1-8,19-20,24H,9-14H2,(H,25,26);(H,3,4)(H,5,6)
  • InChiKey: CUBWERQFJLFXCC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4,4-bis(4-fluorophenyl)-N-(4-piperidyl)butanamide; oxalic acid
  • 4,4-bis(4-fluorophenyl)-N-(4-piperidinyl)butanamide; oxalic acid
  • 4,4-bis(4-fluorophenyl)-N-piperidin-4-yl-butanamide; ethanedioic acid
  • 4,4-bis(4-fluorophenyl)-N-(4-piperidyl)butyramide; oxalic acid

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 ribonucleoside diphosphate reductase large 0.1582 0.9526 1
Brugia malayi Integrin alpha pat-2 precursor 0.1075 0.6384 0.6681
Plasmodium falciparum ribonucleoside-diphosphate reductase large subunit, putative 0.1582 0.9526 1
Schistosoma mansoni ribonucleoside-diphosphate reductase small chain 0.0139 0.057 0.054
Schistosoma mansoni ribonucleoside-diphosphate reductase alpha subunit 0.1582 0.9526 1
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.0139 0.057 0.0598
Mycobacterium leprae conserved hypothetical protein 0.01 0.033 0.0371
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (alpha chain) NrdE (ribonucleotide reductase small subunit) (R1F protein) 0.1481 0.8904 1
Loa Loa (eye worm) hypothetical protein 0.0231 0.1143 0.0607
Loa Loa (eye worm) ribonucleoside-diphosphate reductase large subunit 0.1582 0.9526 0.9498
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0813 0.4758 0.4963
Plasmodium falciparum ribonucleoside-diphosphate reductase small chain, putative 0.0139 0.057 0.0598
Echinococcus granulosus integrin alpha 3 0.0824 0.4826 0.5035
Echinococcus multilocularis ribonucleoside diphosphate reductase subunit 0.0139 0.057 0.054
Toxoplasma gondii ribonucleoside-diphosphate reductase large chain 0.1582 0.9526 1
Wolbachia endosymbiont of Brugia malayi ribonucleotide-diphosphate reductase subunit alpha 0.1481 0.8904 1
Schistosoma mansoni hypothetical protein 0.0231 0.1143 0.1145
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.0139 0.057 0.0598
Echinococcus multilocularis integrin alpha 3 0.0824 0.4826 0.5035
Mycobacterium ulcerans ribonucleotide-diphosphate reductase subunit alpha 0.1481 0.8904 1
Trichomonas vaginalis ribonucleoside-diphosphate reductase alpha chain, putative 0.1481 0.8904 0.5
Loa Loa (eye worm) hypothetical protein 0.0813 0.4758 0.4441
Brugia malayi Angiotensin-converting enzyme family protein 0.1229 0.734 0.7691
Mycobacterium ulcerans transcriptional regulator NrdR 0.01 0.033 0.0371
Echinococcus multilocularis integrin alpha ps 0.0482 0.2701 0.2791
Loa Loa (eye worm) hypothetical protein 0.0251 0.1266 0.0738
Echinococcus granulosus ribonucleoside diphosphate reductase subunit 0.0139 0.057 0.054
Echinococcus multilocularis integrin alpha ps 0.0231 0.1143 0.1145
Mycobacterium tuberculosis Probable ribonucleoside-diphosphate reductase (large subunit) NrdZ (ribonucleotide reductase) 0.0533 0.3014 0.313
Brugia malayi ribonucleotide reductase 2 0.0139 0.057 0.054
Schistosoma mansoni integrin alpha 0.1075 0.6384 0.6681
Treponema pallidum ribonucleotide-diphosphate reductase subunit alpha 0.1582 0.9526 1
Trypanosoma brucei ribonucleoside-diphosphate reductase large chain 0.1582 0.9526 1
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (beta chain) NrdF1 (ribonucleotide reductase small subunit) (R2F protein) 0.0139 0.057 0.028
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit beta 0.0139 0.057 0.0261
Mycobacterium leprae RIBONUCLEOSIDE-DIPHOSPHATE REDUCTASE (ALPHA CHAIN) NRDE (RIBONUCLEOTIDE REDUCTASE SMALL SUBUNIT) (R1F PROTEIN) 0.1481 0.8904 1
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.0454 0.2529 0.2187
Echinococcus granulosus integrin alpha ps 0.0231 0.1143 0.1145
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain 0.0139 0.057 0.0598
Brugia malayi ribonucleoside-diphosphate reductase large chain, putative 0.1582 0.9526 1
Schistosoma mansoni integrin alpha-ps 0.0482 0.2701 0.2791
Mycobacterium tuberculosis Ribonucleoside-diphosphate reductase (beta chain) NrdB (ribonucleotide reductase small chain) 0.0139 0.057 0.028
Chlamydia trachomatis ribonucleoside-diphosphate reductase subunit alpha 0.1582 0.9526 1
Loa Loa (eye worm) hypothetical protein 0.0844 0.495 0.4644
Schistosoma mansoni integrin alpha-ps 0.0251 0.1266 0.1275
Trypanosoma cruzi ribonucleoside-diphosphate reductase large chain, putative 0.1582 0.9526 1
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.1229 0.734 0.7179
Leishmania major ribonucleoside-diphosphate reductase large chain, putative 0.1582 0.9526 1
Trypanosoma brucei ribonucleoside-diphosphate reductase small chain, putative 0.0139 0.057 0.0598
Echinococcus multilocularis ribonucleoside diphosphate reductase large 0.1582 0.9526 1
Loa Loa (eye worm) hypothetical protein 0.0593 0.3391 0.2992
Echinococcus granulosus integrin alpha ps 0.0482 0.2701 0.2791
Echinococcus multilocularis integrin alpha ps 0.0482 0.2701 0.2791
Plasmodium vivax ribonucleoside-diphosphate reductase large chain, putative 0.1582 0.9526 1
Plasmodium vivax ribonucleoside-diphosphate reductase small chain, putative 0.0139 0.057 0.0598

Activities

Activity type Activity value Assay description Source Reference
Efficacy (functional) = 64 % Percentage analgesic efficacy of the compound when compared to morphine ChEMBL. 15537361
Efficacy (functional) = 64 % Percentage analgesic efficacy of the compound when compared to morphine ChEMBL. 15537361
Latency (functional) = 16.7 s Analgesic activity of the compound was evaluated in mouse hot-plate test; expressed as licking latency after 30 min of treatment at a dose of 20 ug intracerebroventricularly ChEMBL. 15537361
Latency (functional) = 16.7 s Analgesic activity of the compound was evaluated in mouse hot-plate test; expressed as licking latency after 30 min of treatment at a dose of 20 ug intracerebroventricularly ChEMBL. 15537361
Latency (functional) = 17.1 s Analgesic activity of the compound was evaluated in mouse hot-plate test; expressed as licking latency after 45 min of treatment at a dose of 20 ug intracerebroventricularly ChEMBL. 15537361
Latency (functional) = 17.1 s Analgesic activity of the compound was evaluated in mouse hot-plate test; expressed as licking latency after 45 min of treatment at a dose of 20 ug intracerebroventricularly ChEMBL. 15537361
Latency (functional) = 21.8 s Analgesic activity of the compound was evaluated in mouse hot-plate test; expressed as licking latency after 15 min of treatment at a dose of 20 ug intracerebroventricularly ChEMBL. 15537361
Latency (functional) = 21.8 s Analgesic activity of the compound was evaluated in mouse hot-plate test; expressed as licking latency after 15 min of treatment at a dose of 20 ug intracerebroventricularly ChEMBL. 15537361

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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