Detailed information for compound 1469560

Basic information

Technical information
  • TDR Targets ID: 1469560
  • Name: (2S,3S)-2-[4-[(1R)-1-amino-2-hydroxyethyl]tri azol-1-yl]-1-[4-[4-[4-[(2S,3S)-2-[4-[(1R)-1-a mino-2-hydroxyethyl]triazol-1-yl]-3-methylpen tanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynox yethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl ]piperazin-1-yl]-3-methylpentan-1-one
  • MW: 883.055 | Formula: C40H66N16O7
  • H donors: 5 H acceptors: 11 LogP: -1.46 Rotable bonds: 27
    Rule of 5 violations (Lipinski): 3
  • SMILES: C#CCOCCOCCOCCNc1nc(nc(n1)N1CCN(CC1)C(=O)[C@@H](n1nnc(c1)[C@H](CO)N)[C@H](CC)C)N1CCN(CC1)C(=O)[C@@H](n1nnc(c1)[C@H](CO)N)[C@H](CC)C
  • InChi: 1S/C40H66N16O7/c1-6-18-61-20-22-63-23-21-62-19-9-43-38-44-39(53-14-10-51(11-15-53)36(59)34(28(4)7-2)55-24-32(47-49-55)30(41)26-57)46-40(45-38)54-16-12-52(13-17-54)37(60)35(29(5)8-3)56-25-33(48-50-56)31(42)27-58/h1,24-25,28-31,34-35,57-58H,7-23,26-27,41-42H2,2-5H3,(H,43,44,45,46)/t28-,29-,30-,31-,34-,35-/m0/s1
  • InChiKey: KFFINZLAKDLQGG-LGQRCSGLSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S,3S)-2-[4-[(1R)-1-amino-2-hydroxy-ethyl]triazol-1-yl]-1-[4-[4-[4-[(2S,3S)-2-[4-[(1R)-1-amino-2-hydroxy-ethyl]triazol-1-yl]-3-methyl-pentanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methyl-pentan-1-one
  • (2S,3S)-2-[4-[(1R)-1-amino-2-hydroxyethyl]-1-triazolyl]-1-[4-[4-[4-[(2S,3S)-2-[4-[(1R)-1-amino-2-hydroxyethyl]-1-triazolyl]-3-methyl-1-oxopentyl]-1-piperazinyl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]-1-piperazinyl]-3-methylpentan-1-one
  • (2S,3S)-2-[4-[(1R)-1-amino-2-hydroxy-ethyl]triazol-1-yl]-1-[4-[4-[4-[(2S,3S)-2-[4-[(1R)-1-amino-2-hydroxy-ethyl]triazol-1-yl]-3-methyl-pentanoyl]piperazin-1-yl]-6-[2-[2-(2-propargyloxyethoxy)ethoxy]ethylamino]-s-triazin-2-yl]piperazin-1-yl]-3-methyl-pentan-1-one
  • (2S,3S)-2-[4-[(1R)-1-amino-2-hydroxy-ethyl]-1,2,3-triazol-1-yl]-1-[4-[4-[4-[(2S,3S)-2-[4-[(1R)-1-amino-2-hydroxy-ethyl]-1,2,3-triazol-1-yl]-3-methyl-pentanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methyl-pentan-1-one

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
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0187 0.1122 1
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0098 0.0368 0.1259
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0164 0.0927 0.0927
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0067 0.0103 0.0918
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0067 0.0103 0.0918
Echinococcus multilocularis Niemann Pick C1 protein 0.0164 0.0927 0.3167
Echinococcus multilocularis protein kinase c iota type 0.0094 0.0334 0.1141
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0082 0.0231 0.079
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0067 0.0103 0.8885
Entamoeba histolytica PH domain containing protein kinase, putative 0.0069 0.0116 1
Brugia malayi hypothetical protein 0.0065 0.008 0.0183
Trichomonas vaginalis conserved hypothetical protein 0.0067 0.0103 0.0918
Brugia malayi protein kinase C II. 0.0167 0.0955 0.2188
Echinococcus multilocularis sterol regulatory element binding protein 0.0164 0.0927 0.3167
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0398 0.2926 1
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0398 0.2926 1
Echinococcus granulosus Niemann Pick C1 protein 0.0164 0.0927 0.3167
Echinococcus multilocularis serine threonine protein kinase 0.018 0.1066 0.3642
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0398 0.2926 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0067 0.0103 0.0918
Echinococcus granulosus jun protein 0.0082 0.0231 0.079
Schistosoma mansoni fatty-acid amide hydrolase 0.0098 0.0368 0.0368
Schistosoma mansoni amidase 0.0098 0.0368 0.0368
Loa Loa (eye worm) hypothetical protein 0.0271 0.184 0.4214
Mycobacterium tuberculosis Possible lysophospholipase 0.0067 0.0103 0.5
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0164 0.0927 0.2123
Echinococcus granulosus protein kinase C gamma type 0.018 0.1066 0.3642
Plasmodium falciparum esterase, putative 0.0067 0.0103 0.5
Echinococcus granulosus fatty acid amide hydrolase 1 0.0098 0.0368 0.1259
Loa Loa (eye worm) AGC/PKC/ETA protein kinase 0.0167 0.0955 0.2188
Mycobacterium leprae POSSIBLE LYSOPHOSPHOLIPASE 0.0067 0.0103 0.5
Plasmodium falciparum lysophospholipase, putative 0.0067 0.0103 0.5
Loa Loa (eye worm) hypothetical protein 0.0164 0.0927 0.2123
Schistosoma mansoni patched 1 0.0164 0.0927 0.0927
Loa Loa (eye worm) hypothetical protein 0.012 0.055 0.1261
Brugia malayi Protein kinase c protein 2 0.0165 0.0937 0.2147
Echinococcus multilocularis serine:threonine protein kinase N2 0.0123 0.0578 0.1975
Loa Loa (eye worm) hypothetical protein 0.0271 0.184 0.4214
Entamoeba histolytica hydrolase, alpha/beta fold family domain containing protein 0.0067 0.0103 0.8885
Loa Loa (eye worm) hypothetical protein 0.0567 0.4365 1
Loa Loa (eye worm) hypothetical protein 0.0398 0.2926 0.6702
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0187 0.1122 1
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0398 0.2926 1
Echinococcus granulosus serine:threonine protein kinase N2 0.0069 0.0116 0.0396
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0223 0.1432 0.1432
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0219 0.14 0.4784
Echinococcus multilocularis telomerase reverse transcriptase subunit 0.012 0.055 0.1881
Schistosoma mansoni serine/threonine protein kinase 0.0219 0.14 0.14
Echinococcus multilocularis RNA directed DNA polymerase 0.012 0.055 0.1881
Loa Loa (eye worm) hypothetical protein 0.0159 0.0884 0.2025
Echinococcus multilocularis jun protein 0.0082 0.0231 0.079
Echinococcus granulosus sterol regulatory element binding protein 0.0164 0.0927 0.3167
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0398 0.2926 1
Trichomonas vaginalis valacyclovir hydrolase, putative 0.0067 0.0103 0.0918
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0067 0.0103 0.0918
Brugia malayi small heat shock protein 0.0567 0.4365 1
Loa Loa (eye worm) hypothetical protein 0.0098 0.0368 0.0844
Echinococcus multilocularis expressed protein 0.0366 0.2654 0.9071
Toxoplasma gondii AGC kinase 0.0055 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0326 0.2312 0.5296
Schistosoma mansoni atypical protein kinase C 0.0094 0.0334 0.0334
Trichomonas vaginalis conserved hypothetical protein 0.0067 0.0103 0.0918
Schistosoma mansoni jun-related protein 0.0067 0.0099 0.0099
Echinococcus multilocularis protein dispatched 1 0.0164 0.0927 0.3167
Plasmodium falciparum lysophospholipase, putative 0.0067 0.0103 0.5
Echinococcus granulosus protein kinase c epsilon type 0.0167 0.0955 0.3264
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0067 0.0103 0.0918
Loa Loa (eye worm) hypothetical protein 0.0271 0.184 0.4214
Echinococcus granulosus Protein kinase C brain isozyme 0.0219 0.14 0.4784
Plasmodium falciparum lysophospholipase, putative 0.0067 0.0103 0.5
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0187 0.1122 1
Echinococcus multilocularis protein kinase c epsilon type 0.0167 0.0955 0.3264
Trichomonas vaginalis conserved hypothetical protein 0.0164 0.0927 0.826
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0398 0.2926 1
Schistosoma mansoni serine/threonine protein kinase 0.0167 0.0955 0.0955
Onchocerca volvulus 0.0271 0.184 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0398 0.2926 1
Brugia malayi CHE-14 protein 0.0164 0.0927 0.2123
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0187 0.1122 0.5
Trypanosoma brucei monoglyceride lipase, putative 0.0067 0.0103 0.0352
Trypanosoma brucei monoglyceride lipase, putative 0.0067 0.0103 0.0352
Echinococcus granulosus fatty acid amide hydrolase 1 0.0098 0.0368 0.1259
Brugia malayi amidase 0.0098 0.0368 0.0844
Loa Loa (eye worm) AGC/PKC/ALPHA protein kinase 0.0126 0.0604 0.1383
Loa Loa (eye worm) hypothetical protein 0.031 0.2173 0.4979
Echinococcus granulosus expressed protein 0.0366 0.2654 0.9071
Echinococcus multilocularis protein patched 0.0164 0.0927 0.3167
Schistosoma mansoni hypothetical protein 0.0067 0.0099 0.0099
Schistosoma mansoni serine/threonine protein kinase 0.0219 0.14 0.14
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0398 0.2926 0.2926
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.0398 0.2926 0.6702
Loa Loa (eye worm) hypothetical protein 0.008 0.0212 0.0485
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0082 0.0231 0.079
Echinococcus granulosus protein kinase c iota type 0.0094 0.0334 0.1141
Echinococcus granulosus RNA directed DNA polymerase 0.012 0.055 0.1881
Plasmodium vivax PST-A protein 0.0067 0.0103 0.5
Brugia malayi bZIP transcription factor family protein 0.0082 0.0231 0.0529
Echinococcus multilocularis fatty acid amide hydrolase 1 0.0098 0.0368 0.1259
Echinococcus granulosus Protein patched homolog 1 0.0164 0.0927 0.3167

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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