Detailed information for compound 1698550

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 2493.08 | Formula: C105H206N32O32S2
  • H donors: 40 H acceptors: 32 LogP: -12.89 Rotable bonds: 65
    Rule of 5 violations (Lipinski): 4
  • SMILES: OS(=O)(=O)O.OS(=O)(=O)O.NCC[C@@H](C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)CC(C)C)CC(C)C)CCN)[C@H](O)C)NC[C@@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)CCCCC(CC)C)CCN.NCC[C@@H](C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCN)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCN)CC(C)C)CC(C)C)CCN)[C@H](O)C)NC[C@@H]([C@H](O)C)NC(=O)[C@@H](NC(=O)CCCCC(C)C)CCN
  • InChi: 1S/C53H102N16O12.C52H100N16O12.2H2O4S/c1-9-31(6)12-10-11-13-43(72)61-35(15-21-55)46(74)68-42(32(7)70)28-60-34(14-20-54)45(73)65-39-19-25-59-53(81)44(33(8)71)69-50(78)38(18-24-58)63-47(75)36(16-22-56)64-51(79)40(26-29(2)3)67-52(80)41(27-30(4)5)66-48(76)37(17-23-57)62-49(39)77;1-28(2)11-9-10-12-42(71)60-34(14-20-54)45(73)67-41(31(7)69)27-59-33(13-19-53)44(72)64-38-18-24-58-52(80)43(32(8)70)68-49(77)37(17-23-57)62-46(74)35(15-21-55)63-50(78)39(25-29(3)4)66-51(79)40(26-30(5)6)65-47(75)36(16-22-56)61-48(38)76;2*1-5(2,3)4/h29-42,44,60,70-71H,9-28,54-58H2,1-8H3,(H,59,81)(H,61,72)(H,62,77)(H,63,75)(H,64,79)(H,65,73)(H,66,76)(H,67,80)(H,68,74)(H,69,78);28-41,43,59,69-70H,9-27,53-57H2,1-8H3,(H,58,80)(H,60,71)(H,61,76)(H,62,74)(H,63,78)(H,64,72)(H,65,75)(H,66,79)(H,67,73)(H,68,77);2*(H2,1,2,3,4)/t31?,32-,33-,34+,35+,36+,37+,38+,39+,40+,41-,42+,44+;31-,32-,33+,34+,35+,36+,37+,38+,39+,40-,41+,43+;;/m11../s1
  • InChiKey: ZESIAEVDVPWEKB-ORCFLVBFSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

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 chromodomain helicase DNA binding protein, putative 0.0006 0.0018 0.0018
Echinococcus granulosus cpg binding protein 0.0029 0.0156 0.2122
Schistosoma mansoni cpg binding protein 0.0029 0.0156 0.2333
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0018 0.0018
Leishmania major 3-oxoacyl-ACP reductase, putative 0.0113 0.0658 0.5
Trypanosoma brucei beta-ketoacyl-ACP reductase 0.0113 0.0658 0.5
Schistosoma mansoni 3-oxoacyl-[ACP] reductase 0.0113 0.0658 1
Schistosoma mansoni cpg binding protein 0.0029 0.0156 0.2333
Plasmodium vivax enoyl-acyl carrier protein reductase 0.1663 1 1
Leishmania major pteridine reductase 1 0.0113 0.0658 0.5
Mycobacterium tuberculosis NADH-dependent enoyl-[acyl-carrier-protein] reductase InhA (NADH-dependent enoyl-ACP reductase) 0.1663 1 1
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0031 0.016
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0018 0.0018
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0018 0.0018
Leishmania major oxidoreductase-like protein 0.0113 0.0658 0.5
Schistosoma mansoni hypothetical protein 0.0035 0.0189 0.2833
Onchocerca volvulus 0.0113 0.0658 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0018 0.0018
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0189 0.2635
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.0147 0.1842
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0113 0.0658 1
Plasmodium falciparum enoyl-acyl carrier reductase 0.1663 1 1
Brugia malayi hypothetical protein 0.0035 0.0189 0.2524
Trichomonas vaginalis helicase, putative 0.0006 0.0018 0.0018
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0018 0.0018
Echinococcus multilocularis 3 oxoacyl acyl carrier protein reductase 0.0113 0.0658 1
Trypanosoma brucei pteridine reductase 1 0.0113 0.0658 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0018 0.0018
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0113 0.0658 0.5
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0113 0.0658 0.5
Echinococcus granulosus 3 oxoacyl acyl carrier protein reductase 0.0113 0.0658 1
Toxoplasma gondii 3-ketoacyl-(acyl-carrier-protein) reductase 0.0113 0.0658 0.0373
Toxoplasma gondii enoyl-acyl carrier reductase ENR 0.1663 1 1
Entamoeba histolytica 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0113 0.0658 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0018 0.0018
Wolbachia endosymbiont of Brugia malayi enoyl-ACP reductase 0.1663 1 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0021 0.0268
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0018 0.0018
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0031 0.016
Mycobacterium leprae NADH-DEPENDENT ENOYL-[ACYL-CARRIER-PROTEIN] REDUCTASE INHA (NADH-DEPENDENT ENOYL-ACP REDUCTASE) 0.1663 1 1
Schistosoma mansoni cpg binding protein 0.0028 0.0147 0.2187
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0018 0.0018
Onchocerca volvulus 0.0113 0.0658 1
Loa Loa (eye worm) retinol dehydrogenase 12 0.0113 0.0658 1
Trypanosoma cruzi beta-ketoacyl-ACP reductase 0.0113 0.0658 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0059 0.0334 0.505
Loa Loa (eye worm) hypothetical protein 0.0113 0.0658 1
Mycobacterium ulcerans enoyl-(acyl carrier protein) reductase 0.1663 1 1
Echinococcus multilocularis cpg binding protein 0.0029 0.0156 0.2122
Brugia malayi oxidoreductase, short chain dehydrogenase/reductase family protein 0.0113 0.0658 1
Schistosoma mansoni dihydropteridine reductase 0.0113 0.0658 1
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0113 0.0658 0.5
Trypanosoma brucei oxidoreductase-like protein 0.0113 0.0658 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0018 0.0018
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0018 0.0018
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0018 0.0018
Brugia malayi CXXC zinc finger family protein 0.0028 0.0147 0.185
Leishmania major dehydrogenase/oxidoreductase-like protein 0.0113 0.0658 0.5
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0189 0.2635
Toxoplasma gondii short chain dehydrogenase family protein, putative 0.0113 0.0658 0.0373
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0113 0.0658 1
Loa Loa (eye worm) oxidoreductase 0.0113 0.0658 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.0018 0.0018
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0189 0.2833
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0018 0.0018
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.0018 0.0018
Toxoplasma gondii 2,4-dienoyl CoA reductase 2, peroxisomal family protein 0.0113 0.0658 0.0373
Trichomonas vaginalis hypothetical protein 0.1663 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.0018 0.0018

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.