Detailed information for compound 1744436

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 884.929 | Formula: C41H56N8O14
  • H donors: 12 H acceptors: 14 LogP: -0.52 Rotable bonds: 32
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccc(cc1)N)CC(=O)O)C)CC(=O)O)NC(=O)[C@H]([C@@H](O)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)C)C
  • InChi: 1S/C41H56N8O14/c1-20(2)15-27(47-40(61)34(22(4)50)49-39(60)28(44-23(5)51)16-24-9-7-6-8-10-24)37(58)46-29(18-32(52)53)36(57)43-21(3)35(56)45-30(19-33(54)55)38(59)48-31(41(62)63)17-25-11-13-26(42)14-12-25/h6-14,20-22,27-31,34,50H,15-19,42H2,1-5H3,(H,43,57)(H,44,51)(H,45,56)(H,46,58)(H,47,61)(H,48,59)(H,49,60)(H,52,53)(H,54,55)(H,62,63)/t21-,22-,27-,28-,29-,30-,31-,34-/m0/s1
  • InChiKey: CCZBZHCEXLBRST-AUEPOHOQSA-N  


Substructure search Similarity search

Network

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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
Loa Loa (eye worm) replication factor A 73 kDa subunit 0.0314 0.3008 1
Toxoplasma gondii replication factor-a protein 1 (rpa1) subfamily protein 0.015 0.1214 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0203 0.0675
Schistosoma mansoni replication factor A 1 rfa1 0.0314 0.3008 1
Echinococcus multilocularis survival motor neuron protein 1 0.0277 0.2605 0.2527
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.0314 0.3008 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0186 0.1609 0.5
Plasmodium vivax replication protein A1, large subunit, putative 0.015 0.1214 0.5
Onchocerca volvulus Putative replication factor A 73 kDa subunit 0.0281 0.2646 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0058 0.0203 0.0675
Echinococcus multilocularis geminin 0.0198 0.1743 0.1655
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0117 0.0848 0.282
Echinococcus multilocularis calcium:calmodulin dependent protein kinase type 0.0131 0.1 0.0904
Loa Loa (eye worm) hypothetical protein 0.0049 0.0105 0.035
Loa Loa (eye worm) hypothetical protein 0.0115 0.0829 0.2755
Schistosoma mansoni protein kinase 0.0131 0.1 0.3325
Schistosoma mansoni protein kinase 0.0131 0.1 0.3325
Brugia malayi hypothetical protein 0.0277 0.2605 0.8661
Brugia malayi Calcium/calmodulin-dependent protein kinase type II alpha chain 0.0115 0.0825 0.2742
Schistosoma mansoni hypothetical protein 0.0048 0.0086 0.0284
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0354 0.3449 1
Schistosoma mansoni patched 1 0.0049 0.0105 0.035
Echinococcus multilocularis replication protein A 70 kDa DNA binding 0.0314 0.3008 0.2934
Loa Loa (eye worm) hypothetical protein 0.0061 0.0228 0.0756
Leishmania major mitochondrial DNA polymerase beta 0.0354 0.3449 1
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0167 0.1401 0.3871
Brugia malayi Calcitonin receptor-like protein seb-1 0.0058 0.0203 0.0675
Schistosoma mansoni hypothetical protein 0.0048 0.0086 0.0284
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0354 0.3449 1
Schistosoma mansoni hypothetical protein 0.0048 0.0086 0.0284
Echinococcus granulosus calcium:calmodulin dependent protein kinase type 0.0131 0.1 0.3083
Schistosoma mansoni hypothetical protein 0.0056 0.0182 0.0606
Brugia malayi Niemann-Pick C1 protein precursor 0.0115 0.0829 0.2755
Schistosoma mansoni survival motor neuron protein 0.0056 0.0182 0.0606
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0167 0.1401 0.084
Echinococcus granulosus geminin 0.0198 0.1743 0.564
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0049 0.0105 0.035
Schistosoma mansoni protein kinase 0.0131 0.1 0.3325
Echinococcus multilocularis Niemann Pick C1 protein 0.0115 0.0829 0.0731
Plasmodium falciparum replication protein A1, large subunit 0.015 0.1214 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0277 0.2605 0.8612
Echinococcus granulosus Niemann Pick C1 protein 0.0165 0.1373 0.4366
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.015 0.1214 0.3818
Giardia lamblia Hypothetical protein 0.0046 0.0065 0.5
Mycobacterium ulcerans hypothetical protein 0.0186 0.1609 0.5
Schistosoma mansoni hypothetical protein 0.0048 0.0086 0.0284
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0354 0.3449 1
Brugia malayi BRCA2 repeat family protein 0.0063 0.0257 0.0856
Echinococcus granulosus Niemann Pick C1 protein 0.0115 0.0829 0.2492
Echinococcus granulosus expressed conserved protein 0.0108 0.0752 0.2227
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0056 0.0182 0.0606
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0061 0.0228 0.0358
Entamoeba histolytica replication factor A protein 1, putative 0.0135 0.1044 1
Schistosoma mansoni hypothetical protein 0.0198 0.1743 0.5793
Loa Loa (eye worm) calcium/calmodulin-dependent protein kinase subunit type II alpha 0.0115 0.0825 0.2742
Echinococcus multilocularis expressed conserved protein 0.0108 0.0752 0.0654
Brugia malayi replication factor A 73 kDa subunit 0.0314 0.3008 1
Brugia malayi CHE-14 protein 0.0049 0.0105 0.035
Trypanosoma brucei Replication factor A protein 1 0.015 0.1214 0.3309
Loa Loa (eye worm) hypothetical protein 0.0277 0.2605 0.8661
Toxoplasma gondii OB-fold nucleic acid binding domain-containing protein 0.0079 0.0427 0.2332
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.0314 0.3008 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0165 0.1373 0.1281
Trypanosoma cruzi Replication factor A protein 1 0.015 0.1214 0.3309
Schistosoma mansoni hypothetical protein 0.0198 0.1743 0.5793
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0058 0.0203 0.0675
Loa Loa (eye worm) BRCA2 repeat family protein 0.0063 0.0257 0.0856
Trichomonas vaginalis replication factor A 1, rfa1, putative 0.0298 0.2838 0.9414
Echinococcus multilocularis protein dispatched 1 0.0056 0.0182 0.0078
Echinococcus granulosus replication protein A 70 kDa DNA binding 0.0314 0.3008 1
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0167 0.1401 0.3871

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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