Detailed information for compound 229725

Basic information

Technical information
  • TDR Targets ID: 229725
  • Name: (2S)-2-(3,3-dimethylbutanoylamino)-N',N'-dime thyl-N-(4,4,4-trifluoro-3-oxobutan-2-yl)butan ediamide
  • MW: 381.391 | Formula: C16H26F3N3O4
  • H donors: 2 H acceptors: 4 LogP: 1.28 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CC(C)(C)C)N[C@H](C(=O)NC(C(=O)C(F)(F)F)C)CC(=O)N(C)C
  • InChi: 1S/C16H26F3N3O4/c1-9(13(25)16(17,18)19)20-14(26)10(7-12(24)22(5)6)21-11(23)8-15(2,3)4/h9-10H,7-8H2,1-6H3,(H,20,26)(H,21,23)/t9?,10-/m0/s1
  • InChiKey: RYPQAUZMNUNAKO-AXDSSHIGSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-(3,3-dimethylbutanoylamino)-N',N'-dimethyl-N-(3,3,3-trifluoro-1-methyl-2-oxo-propyl)butanediamide
  • (2S)-2-[(3,3-dimethyl-1-oxobutyl)amino]-N',N'-dimethyl-N-(3,3,3-trifluoro-1-methyl-2-oxopropyl)butanediamide
  • (2S)-2-(3,3-dimethylbutanoylamino)-N',N'-dimethyl-N-(4,4,4-trifluoro-3-oxo-butan-2-yl)butanediamide
  • (2S)-2-(3,3-dimethylbutanoylamino)-N',N'-dimethyl-N-(3,3,3-trifluoro-2-keto-1-methyl-propyl)succinamide
  • AIDS093281
  • (S)-2-(3,3-Dimethyl-butanoylamino)-N4,N4-dimethyl-N1-(3,3,3-trifluoro-1-methyl-2-oxo-propyl)-succinamide
  • AIDS-093281

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
Loa Loa (eye worm) vacuolar H ATPase family member 0.0014 0.0253 0.0253
Echinococcus granulosus V type proton ATPase 116 kDa subunit a 0.0014 0.0244 0.0244
Wolbachia endosymbiont of Brugia malayi ATP synthase F0F1 subunit alpha 0.0014 0.0253 0.5
Toxoplasma gondii vacuolar ATP synthase subunit b, putative 0.0044 1 1
Plasmodium vivax vacuolar ATP synthase subunit b, putative 0.0044 1 1
Brugia malayi ATP synthase alpha chain, mitochondrial precursor, putative 0.0014 0.0253 0.0253
Trypanosoma brucei ATP synthase subunit beta, mitochondrial 0.0014 0.0253 0.0009
Chlamydia trachomatis V-type ATP synthase subunit B 0.0044 1 1
Leishmania major vacuolar ATP synthase catalytic subunit A, putative 0.0014 0.0253 0.0009
Brugia malayi ATP synthase beta chain, mitochondrial precursor, putative 0.0014 0.0253 0.0253
Loa Loa (eye worm) hypothetical protein 0.0014 0.0244 0.0244
Mycobacterium tuberculosis Probable ATP synthase beta chain AtpD 0.0014 0.0253 0.5
Trichomonas vaginalis ATP synthase, putative 0.0044 1 1
Echinococcus granulosus vacuolar ATP synthase subunit b 0.0044 1 1
Echinococcus granulosus vacuolar H ATPase v1 sector subunit A 0.0014 0.0253 0.0253
Treponema pallidum V-type ATP synthase subunit B 0.0044 1 1
Loa Loa (eye worm) vacuolar ATP synthase subunit B 0.0044 1 1
Leishmania major ATPase beta subunit, putative 0.0014 0.0253 0.0009
Trypanosoma cruzi V-type ATPase, A subunit, putative 0.0014 0.0253 0.0009
Loa Loa (eye worm) vacuolar proton pump 0.0014 0.0244 0.0244
Trypanosoma cruzi V-type proton ATPase subunit B, putative 0.0044 1 1
Plasmodium falciparum V-type proton ATPase catalytic subunit A 0.0014 0.0253 0.0009
Schistosoma mansoni ATP synthase beta subunit 0.0014 0.0253 0.0253
Entamoeba histolytica V-type ATPase, B subunit, putative 0.0044 1 1
Onchocerca volvulus ATP synthase subunit alpha, mitochondrial homolog 0.0014 0.0253 1
Echinococcus multilocularis ATP synthase subunit beta, mitochondrial 0.0014 0.0253 0.0253
Schistosoma mansoni ATP synthase alpha subunit vacuolar 0.0014 0.0253 0.0253
Mycobacterium tuberculosis Probable ATP synthase alpha chain AtpA 0.0014 0.0253 0.5
Brugia malayi vacuolar ATP synthase catalytic subunit A, osteoclast isoform 0.0014 0.0253 0.0253
Schistosoma mansoni vacuolar proton atpases 0.0014 0.0244 0.0244
Schistosoma mansoni ATP synthase subunit beta vacuolar 0.0044 1 1
Echinococcus granulosus ATP synthase subunit alpha mitochondrial 0.0014 0.0253 0.0253
Trypanosoma cruzi V-type ATPase, A subunit, putative 0.0014 0.0253 0.0009
Echinococcus granulosus V type proton ATPase 116 kDa subunit a 0.0014 0.0244 0.0244
Mycobacterium leprae PROBABLE ATP SYNTHASE BETA CHAIN ATPD 0.0014 0.0253 0.5
Echinococcus granulosus ATP synthase subunit beta mitochondrial 0.0014 0.0253 0.0253
Trypanosoma brucei Vacuolar proton pump subunit B, putative 0.0044 1 1
Schistosoma mansoni vacuolar proton atpases 0.0014 0.0244 0.0244
Brugia malayi vacuolar proton pump 0.0014 0.0244 0.0244
Echinococcus multilocularis ATP synthase subunit alpha, mitochondrial 0.0014 0.0253 0.0253
Brugia malayi V-type ATPase 116kDa subunit family protein 0.0014 0.0244 0.0244
Brugia malayi vacuolar proton pump 0.0014 0.0244 0.0244
Loa Loa (eye worm) V-type ATPase 116kDa subunit family protein 0.0014 0.0244 0.0244
Leishmania major ATPase beta subunit, putative 0.0014 0.0253 0.0009
Trichomonas vaginalis ATP synthase beta subunit, putative 0.0014 0.0253 0.0009
Leishmania major vacuolar ATP synthase subunit b, putative 0.0044 1 1
Schistosoma mansoni ATP synthase alpha subunit mitochondrial 0.0014 0.0253 0.0253
Toxoplasma gondii vacuolar ATP synthase subunit A, putative 0.0014 0.0253 0.0009
Trypanosoma cruzi Vacuolar proton pump subunit B, putative 0.0044 1 1
Mycobacterium ulcerans F0F1 ATP synthase subunit beta 0.0014 0.0253 0.5
Plasmodium vivax ATP synthase subunit beta, mitochondrial, putative 0.0014 0.0253 0.0009
Entamoeba histolytica V-type ATPase, A subunit, putative 0.0014 0.0253 0.0009
Echinococcus multilocularis V type proton ATPase 116 kDa subunit a 0.0014 0.0244 0.0244
Treponema pallidum V-type ATP synthase subunit B 0.0044 1 1
Echinococcus multilocularis vacuolar ATP synthase subunit b 0.0044 1 1
Mycobacterium leprae PROBABLE ATP SYNTHASE ALPHA CHAIN ATPA 0.0014 0.0253 0.5
Schistosoma mansoni vacuolar proton atpases 0.0014 0.0244 0.0244
Loa Loa (eye worm) hypothetical protein 0.0014 0.0244 0.0244
Plasmodium vivax ATP synthase alpha chain, putative 0.0014 0.0253 0.0009
Giardia lamblia Vacuolar ATP synthase catalytic subunit A 0.0014 0.0253 0.0009
Echinococcus multilocularis vacuolar H+ ATPase v1 sector subunit A 0.0014 0.0253 0.0253
Echinococcus multilocularis V type proton ATPase 116 kDa subunit a 0.0014 0.0244 0.0244
Trypanosoma cruzi ATP synthase subunit beta, mitochondrial, putative 0.0014 0.0253 0.0009
Plasmodium falciparum ATP synthase subunit beta, mitochondrial 0.0014 0.0253 0.0009
Plasmodium falciparum V-type proton ATPase subunit B 0.0044 1 1
Trichomonas vaginalis ATP synthase alpha subunit mitochondrial, putative 0.0044 1 1
Trypanosoma brucei V-type ATPase, A subunit, putative 0.0014 0.0253 0.0009
Wolbachia endosymbiont of Brugia malayi ATP synthase F0F1 subunit beta 0.0014 0.0253 0.5
Plasmodium falciparum ATP synthase F1, alpha subunit 0.0014 0.0253 0.0009
Giardia lamblia Vacuolar ATP synthase subunit B 0.0044 1 1
Mycobacterium ulcerans F0F1 ATP synthase subunit alpha 0.0014 0.0253 0.5
Plasmodium vivax vacuolar ATP synthase catalytic subunit A, putative 0.0014 0.0253 0.0009
Toxoplasma gondii ATP synthase beta subunit ATP-B 0.0014 0.0253 0.0009

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 57 uM Micro molar potency of the compound to inhibit human cytomegalovirus (HCMV) protease ChEMBL. 9406601
IC50 (binding) = 57 uM Micro molar potency of the compound to inhibit human cytomegalovirus (HCMV) protease ChEMBL. 9406601

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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