Detailed information for compound 1672384

Basic information

Technical information
  • TDR Targets ID: 1672384
  • Name: 3-[(2,5-dimethylpiperazin-1-yl)methyl]-N-[[4- fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]met hyl]phenyl]phenyl]methyl]benzamide; 2,2,2-tri fluoroacetic acid
  • MW: 999.811 | Formula: C41H46F13N5O9
  • H donors: 7 H acceptors: 9 LogP: -1.41 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.C[C@@H]1NCCN(C1)Cc1cccc(c1)c1cc(ccc1F)CNC(=O)c1cccc(c1)CN1CC(C)NCC1C
  • InChi: 1S/C33H42FN5O.4C2HF3O2/c1-23-19-38(13-12-35-23)21-27-6-4-8-29(14-27)31-16-26(10-11-32(31)34)18-37-33(40)30-9-5-7-28(15-30)22-39-20-24(2)36-17-25(39)3;4*3-2(4,5)1(6)7/h4-11,14-16,23-25,35-36H,12-13,17-22H2,1-3H3,(H,37,40);4*(H,6,7)/t23-,24?,25?;;;;/m0..../s1
  • InChiKey: MWIOYDIYOOBNNT-SSWYITJPSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[(2,5-dimethyl-1-piperazinyl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methyl-1-piperazinyl]methyl]phenyl]phenyl]methyl]benzamide; 2,2,2-trifluoroacetic acid
  • 3-[(2,5-dimethylpiperazin-1-yl)methyl]-N-[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]benzyl]benzamide; 2,2,2-trifluoroacetic acid
  • 3-[(2,5-dimethylpiperazin-1-yl)methyl]-N-[[4-fluoro-3-[3-[[(3S)-3-methylpiperazin-1-yl]methyl]phenyl]phenyl]methyl]benzamide; 2,2,2-trifluoroethanoic 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 subfamily T1A non peptidase ue 0.0032 0.0048 0.0048
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0165 0.4923 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent protease peptidase subunit 0.0032 0.0048 0.5
Echinococcus multilocularis proteasome (prosome macropain) subunit beta type 0.0032 0.0048 0.0048
Echinococcus multilocularis Proteasome subunit alpha type 7 0.0032 0.0048 0.0048
Echinococcus multilocularis proteasome subunit alpha type 2 0.0032 0.0048 0.0048
Echinococcus granulosus proteasome subunit alpha type 2 0.0032 0.0048 0.0048
Entamoeba histolytica probable proteasome subunit beta type 2, putative 0.0079 0.1777 0.3546
Echinococcus granulosus proteasome prosome macropain subunit beta type 0.0032 0.0048 0.0048
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0079 0.1777 0.3546
Leishmania major proteasome beta 2 subunit, putative 0.0079 0.1777 0.3546
Echinococcus granulosus Proteasome subunit alpha type 7 0.0032 0.0048 0.0048
Plasmodium vivax proteasome subunit beta type-1, putative 0.0128 0.357 0.7224
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0165 0.4923 1
Loa Loa (eye worm) proteasome subunit beta type 1 0.0128 0.357 0.7251
Loa Loa (eye worm) PAS-3 protein 0.0032 0.0048 0.0098
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0079 0.1777 0.1777
Toxoplasma gondii proteasome subunit beta type 2, putative 0.0079 0.1777 0.3546
Echinococcus multilocularis 20S proteasome subunit alpha 6 0.0032 0.0048 0.0048
Trypanosoma brucei proteasome beta 6 subunit 0.0128 0.357 0.7224
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0128 0.357 0.7224
Echinococcus granulosus proteasome subunit alpha type 6 0.0032 0.0048 0.0048
Brugia malayi proteasome subunit beta type 2 0.0079 0.1777 0.3546
Loa Loa (eye worm) proteasome subunit beta type 3 0.0032 0.0048 0.0098
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0079 0.1777 0.3546
Echinococcus granulosus proteasome prosome macropain subunit alpha 0.0032 0.0048 0.0048
Toxoplasma gondii proteasome subunit beta type, putative 0.0165 0.4923 1
Loa Loa (eye worm) proteasome subunit alpha type 2 0.0032 0.0048 0.0098
Echinococcus granulosus proteasome prosome macropain 0.0165 0.4923 0.4923
Echinococcus granulosus 20S proteasome subunit alpha 6 0.0032 0.0048 0.0048
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0303 1 1
Echinococcus multilocularis subfamily T1A non peptidase ue 0.0032 0.0048 0.0048
Plasmodium vivax proteasome subunit beta type-5, putative 0.0165 0.4923 1
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0128 0.357 0.357
Onchocerca volvulus Notchless protein homolog 0.0032 0.0048 0.5
Echinococcus granulosus Proteasome subunit alpha beta 0.0032 0.0048 0.0048
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0128 0.357 0.7224
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0032 0.0048 0.0098
Loa Loa (eye worm) 20S proteasome alpha5 subunit 0.0032 0.0048 0.0098
Brugia malayi proteasome subunit beta type 1 0.0128 0.357 0.7224
Entamoeba histolytica proteasome subunit beta type 1, putative 0.0128 0.357 0.7224
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0165 0.4923 1
Echinococcus granulosus proteasome subunit beta type 7 0.0032 0.0048 0.0048
Plasmodium falciparum proteasome subunit beta type-2, putative 0.0079 0.1777 0.3546
Trypanosoma cruzi 20S proteasome subunit 0.0079 0.1777 0.3546
Brugia malayi Proteasome A-type and B-type family protein 0.0165 0.4923 1
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0032 0.0048 0.0098
Echinococcus multilocularis Proteasome, subunit alpha beta 0.0032 0.0048 0.0048
Echinococcus multilocularis proteasome subunit beta type 6 0.0032 0.0048 0.0048
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0079 0.1777 0.3546
Trypanosoma brucei proteasome subunit beta type-2, putative 0.0079 0.1777 0.3546
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0165 0.4923 1
Loa Loa (eye worm) proteasome subunit alpha type 3 0.0032 0.0048 0.0098
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0165 0.4923 1
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0128 0.357 0.357
Loa Loa (eye worm) proteasome subunit alpha type 1 0.0032 0.0048 0.0098
Echinococcus multilocularis Proteasome subunit alpha type 7 0.0032 0.0048 0.0048
Loa Loa (eye worm) proteasome subunit alpha type 7-1 0.0032 0.0048 0.0098
Echinococcus granulosus proteasome subunit beta t family 0.0032 0.0048 0.0048
Giardia lamblia Proteasome subunit beta type 1 0.0128 0.357 0.7224
Echinococcus multilocularis proteasome (prosome, macropain) 0.0165 0.4923 0.4923
Echinococcus multilocularis proteasome (prosome macropain) subunit alpha 0.0032 0.0048 0.0048
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0079 0.1777 0.1777
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0128 0.357 0.7224
Echinococcus multilocularis proteasome subunit beta type 7 0.0032 0.0048 0.0048
Echinococcus granulosus proteasome subunit beta type 6 0.0032 0.0048 0.0048
Mycobacterium ulcerans proteasome PrcB 0.0165 0.4923 1
Loa Loa (eye worm) proteasome subunit alpha type 6 0.0032 0.0048 0.0098
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0165 0.4923 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0165 0.4923 1
Leishmania major proteasome beta 5 subunit, putative 0.0165 0.4923 1
Trypanosoma cruzi proteasome subunit beta type-2, putative 0.0079 0.1777 0.3546
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0079 0.1777 0.3546
Plasmodium vivax proteasome subunit beta type-2, putative 0.0079 0.1777 0.3546
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0165 0.4923 1
Giardia lamblia Proteasome subunit beta type 2 0.0079 0.1777 0.3546
Echinococcus multilocularis proteasome subunit beta (t family) proteasome (prosome macropain) subunit beta 0.0032 0.0048 0.0048
Echinococcus multilocularis proteasome subunit alpha type 6 0.0032 0.0048 0.0048
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0032 0.0048 0.0098
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0165 0.4923 1
Leishmania major proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative 0.0128 0.357 0.7224
Schistosoma mansoni proteasome subunit beta 1 (T01 family) 0.0128 0.357 0.7224
Echinococcus multilocularis Proteasome subunit alpha type 7 0.0032 0.0048 0.0048
Plasmodium falciparum proteasome subunit beta type-1, putative 0.0128 0.357 0.7224
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0165 0.4923 1
Plasmodium falciparum proteasome subunit beta type-5 0.0165 0.4923 1
Loa Loa (eye worm) proteasome subunit beta type 2 0.0079 0.1777 0.3609
Toxoplasma gondii proteasome subunit beta type 1, putative 0.0128 0.357 0.7224

Activities

No activities found for this compound.

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

No literature references available for this target.

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