Detailed information for compound 1474307

Basic information

Technical information
  • TDR Targets ID: 1474307
  • Name: 2-[3-[1-[(2S,3S)-1-[4-[4-[4-[(2S)-2-[4-(2-hyd roxyethyl)triazol-1-yl]-3-methylbutanoyl]pipe razin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)eth oxy]ethylamino]-1,3,5-triazin-2-yl]piperazin- 1-yl]-3-methyl-1-oxopentan-2-yl]triazol-4-yl] propyl]guanidine
  • MW: 894.081 | Formula: C41H67N17O6
  • H donors: 4 H acceptors: 10 LogP: 0.41 Rotable bonds: 28
    Rule of 5 violations (Lipinski): 2
  • SMILES: C#CCOCCOCCOCCNc1nc(nc(n1)N1CCN(CC1)C(=O)[C@@H](n1nnc(c1)CCO)C(C)C)N1CCN(CC1)C(=O)[C@@H](n1nnc(c1)CCCN=C(N)N)[C@H](CC)C
  • InChi: 1S/C41H67N17O6/c1-6-22-62-24-26-64-27-25-63-23-12-45-39-46-40(55-17-13-53(14-18-55)36(60)34(30(3)4)57-29-33(10-21-59)50-51-57)48-41(47-39)56-19-15-54(16-20-56)37(61)35(31(5)7-2)58-28-32(49-52-58)9-8-11-44-38(42)43/h1,28-31,34-35,59H,7-27H2,2-5H3,(H4,42,43,44)(H,45,46,47,48)/t31-,34-,35-/m0/s1
  • InChiKey: HTHIUNBGSMNAJD-NNUTVPELSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[3-[1-[(1S,2S)-1-[4-[4-[4-[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-methyl-butanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazine-1-carbonyl]-2-methyl-butyl]triazol-4-yl]propyl]guanidine
  • 2-[3-[1-[(1S,2S)-1-[[4-[4-[4-[(2S)-2-[4-(2-hydroxyethyl)-1-triazolyl]-3-methyl-1-oxobutyl]-1-piperazinyl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]-1-piperazinyl]-oxomethyl]-2-methylbutyl]-4-triazolyl]propyl]guanidine
  • 2-[3-[1-[(1S,2S)-1-[4-[4-[4-[(2S)-2-[4-(2-hydroxyethyl)triazol-1-yl]-3-methyl-butanoyl]piperazin-1-yl]-6-[2-[2-(2-propargyloxyethoxy)ethoxy]ethylamino]-s-triazin-2-yl]piperazine-1-carbonyl]-2-methyl-butyl]triazol-4-yl]propyl]guanidine
  • 2-[3-[1-[(2S,3S)-1-[4-[4-[4-[(2S)-2-[4-(2-hydroxyethyl)-1,2,3-triazol-1-yl]-3-methyl-butanoyl]piperazin-1-yl]-6-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethylamino]-1,3,5-triazin-2-yl]piperazin-1-yl]-3-methyl-1-oxo-pentan-2-yl]-1,2,3-triazol-4-yl]propyl]guanidine

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
Schistosoma mansoni hypothetical protein 0.0057 0.162 0.458
Echinococcus multilocularis hypothetical protein 0.0051 0.1411 0.3223
Loa Loa (eye worm) sema domain-containing protein 0.0051 0.1411 0.1387
Echinococcus granulosus semaphorin 1A 0.0051 0.1411 0.3223
Brugia malayi serine/threonine kinase 12 0.0065 0.1939 0.1661
Trichomonas vaginalis AGC family protein kinase 0.0065 0.1939 1
Schistosoma mansoni hypothetical protein 0.0033 0.0715 0.2021
Echinococcus multilocularis MAM 0.0033 0.0715 0.1633
Loa Loa (eye worm) TK/ALK protein kinase 0.028 0.9997 1
Echinococcus granulosus transcription factor collier 0.0022 0.0334 0.0762
Echinococcus multilocularis semaphorin 5B 0.0051 0.1411 0.3223
Brugia malayi hypothetical protein 0.0051 0.1411 0.1114
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0065 0.1939 0.4431
Trichomonas vaginalis AGC family protein kinase 0.0065 0.1939 1
Loa Loa (eye worm) AUR protein kinase 0.0065 0.1939 0.1917
Entamoeba histolytica protein kinase domain containing protein 0.0031 0.0641 0.1912
Onchocerca volvulus 0.0051 0.1411 0.1345
Loa Loa (eye worm) plexin A 0.013 0.4377 0.4362
Loa Loa (eye worm) AUR protein kinase 0.0065 0.1939 0.1917
Schistosoma mansoni hypothetical protein 0.0022 0.0334 0.0943
Loa Loa (eye worm) hypothetical protein 0.0022 0.0334 0.0306
Echinococcus multilocularis exocyst complex component 2 0.0022 0.0334 0.0762
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0065 0.1939 1
Schistosoma mansoni plexin 0.0057 0.162 0.458
Loa Loa (eye worm) hypothetical protein 0.0033 0.0715 0.0689
Loa Loa (eye worm) hypothetical protein 0.0017 0.0131 0.0103
Schistosoma mansoni tyrosine kinase 0.0014 0.0035 0.0099
Entamoeba histolytica protein kinase domain containing protein 0.0065 0.1939 1
Giardia lamblia Aurora kinase 0.0065 0.1939 0.5
Echinococcus multilocularis roundabout 2 0.0017 0.0131 0.03
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0065 0.1939 1
Loa Loa (eye worm) hypothetical protein 0.0108 0.3537 0.3519
Loa Loa (eye worm) sema domain-containing protein 0.0051 0.1411 0.1387
Schistosoma mansoni plexin 0.0108 0.3537 1
Echinococcus granulosus twitchin 0.0014 0.002 0.0046
Schistosoma mansoni hypothetical protein 0.0051 0.1411 0.3989
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0065 0.1939 1
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0014 0.0028 0.0065
Echinococcus multilocularis transcription factor collier 0.0022 0.0334 0.0762
Loa Loa (eye worm) hypothetical protein 0.0051 0.1411 0.1387
Echinococcus granulosus plexin a4 0.013 0.4377 1
Plasmodium falciparum serine/threonine protein kinase, putative 0.0065 0.1939 0.5
Schistosoma mansoni cell adhesion molecule 0.0014 0.0028 0.0081
Loa Loa (eye worm) hypothetical protein 0.0051 0.1411 0.1387
Echinococcus granulosus exocyst complex component 2 0.0022 0.0334 0.0762
Brugia malayi serine/threonine-protein kinase 6 0.0065 0.1939 0.1661
Echinococcus granulosus aurora kinase A 0.0065 0.1939 0.4431
Entamoeba histolytica tyrosin kinase, putative 0.0031 0.0641 0.1912
Leishmania major protein kinase, putative 0.0065 0.1939 0.5
Brugia malayi Sema domain containing protein 0.0051 0.1411 0.1114
Entamoeba histolytica protein kinase , putative 0.0065 0.1939 1
Schistosoma mansoni protein kinase 0.0065 0.1939 0.5483
Echinococcus multilocularis aurora kinase A 0.0065 0.1939 0.4431
Trypanosoma cruzi aurora B kinase, putative 0.0065 0.1939 0.5
Loa Loa (eye worm) AUR protein kinase 0.0065 0.1939 0.1917
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0065 0.1939 0.5
Loa Loa (eye worm) hypothetical protein 0.0051 0.1411 0.1387
Onchocerca volvulus Tyrosine kinase homolog 0.017 0.5887 1
Trichomonas vaginalis AGC family protein kinase 0.0065 0.1939 1
Onchocerca volvulus 0.016 0.5477 0.9207
Trichomonas vaginalis AGC family protein kinase 0.0065 0.1939 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.1411 0.1387
Onchocerca volvulus 0.0108 0.3537 0.5456
Loa Loa (eye worm) hypothetical protein 0.0022 0.0334 0.0306
Trypanosoma brucei aurora B kinase 0.0065 0.1939 0.5
Loa Loa (eye worm) hypothetical protein 0.0022 0.0334 0.0306
Loa Loa (eye worm) hypothetical protein 0.0022 0.0334 0.0306
Loa Loa (eye worm) hypothetical protein 0.0033 0.0715 0.0689
Brugia malayi plexin A 0.013 0.4377 0.4183
Brugia malayi serine/threonine protein kinase 6 0.0065 0.1939 0.1661
Schistosoma mansoni serine/threonine protein kinase 0.0065 0.1939 0.5483
Schistosoma mansoni semaphorin 5-related 0.0051 0.1411 0.3989
Loa Loa (eye worm) hypothetical protein 0.0033 0.0715 0.0689
Echinococcus granulosus MAM 0.0033 0.0715 0.1633
Echinococcus granulosus roundabout 2 0.0017 0.0131 0.03
Loa Loa (eye worm) hypothetical protein 0.0051 0.1411 0.1387
Schistosoma mansoni hypothetical protein 0.0022 0.0334 0.0943
Schistosoma mansoni hypothetical protein 0.0033 0.0715 0.2021
Echinococcus granulosus semaphorin 5B 0.0051 0.1411 0.3223
Loa Loa (eye worm) hypothetical protein 0.0239 0.8468 0.8467
Brugia malayi hypothetical protein 0.0051 0.1411 0.1114
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0065 0.1939 0.4431
Toxoplasma gondii aurora kinase 0.0065 0.1939 0.5
Schistosoma mansoni hypothetical protein 0.0051 0.1411 0.3989
Entamoeba histolytica protein kinase, putative 0.0065 0.1939 1
Brugia malayi Plexin repeat family protein 0.0108 0.3537 0.3314
Loa Loa (eye worm) hypothetical protein 0.0017 0.0131 0.0103
Loa Loa (eye worm) hypothetical protein 0.0057 0.162 0.1596
Brugia malayi hypothetical protein 0.0033 0.0715 0.0394
Loa Loa (eye worm) hypothetical protein 0.0051 0.1411 0.1387
Schistosoma mansoni fibrocystin l 0.0022 0.0334 0.0943
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0182 0.6319 0.631
Entamoeba histolytica protein kinase, putative 0.0065 0.1939 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0182 0.6319 0.6192
Brugia malayi Sema domain containing protein 0.0051 0.1411 0.1114
Echinococcus multilocularis plexin a4 0.013 0.4377 1

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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