Detailed information for compound 1751779

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 1749.82 | Formula: C58H105N16Na5O28S5
  • H donors: 23 H acceptors: 28 LogP: -16.7 Rotable bonds: 48
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC[C@H](CCCCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H]1CCNC(=O)[C@@H](NC(=O)[C@H](CCNCS(=O)(=O)[O-])NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](NC1=O)CCNCS(=O)(=O)[O-])CC(C)C)CC(C)C)CCNCS(=O)(=O)[O-])[C@H](O)C)CCNCS(=O)(=O)[O-])[C@H](O)C)CCNCS(=O)(=O)[O-])C.[Na+].[Na+].[Na+].[Na+].[Na+]
  • InChi: 1S/C58H110N16O28S5.5Na/c1-9-35(6)12-10-11-13-46(77)65-38(14-20-59-28-103(88,89)90)53(82)74-48(37(8)76)58(87)70-41(17-23-62-31-106(97,98)99)50(79)68-43-19-25-64-57(86)47(36(7)75)73-54(83)42(18-24-63-32-107(100,101)102)67-49(78)39(15-21-60-29-104(91,92)93)69-55(84)44(26-33(2)3)72-56(85)45(27-34(4)5)71-52(81)40(66-51(43)80)16-22-61-30-105(94,95)96;;;;;/h33-45,47-48,59-63,75-76H,9-32H2,1-8H3,(H,64,86)(H,65,77)(H,66,80)(H,67,78)(H,68,79)(H,69,84)(H,70,87)(H,71,81)(H,72,85)(H,73,83)(H,74,82)(H,88,89,90)(H,91,92,93)(H,94,95,96)(H,97,98,99)(H,100,101,102);;;;;/q;5*+1/p-5/t35-,36-,37-,38+,39+,40+,41+,42+,43+,44+,45-,47+,48+;;;;;/m1...../s1
  • InChiKey: IQWHCHZFYPIVRV-VLLYEMIKSA-I  


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) pigment dispersing factor receptor c 0.0051 0.0213 0.0213
Loa Loa (eye worm) hypothetical protein 0.0051 0.0213 0.0213
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0052 0.0237 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0051 0.0213 0.0268
Loa Loa (eye worm) hypothetical protein 0.0105 0.1379 0.1379
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.0237 0.5
Echinococcus granulosus metabotropic glutamate receptor 2 0.0343 0.6521 0.6521
Loa Loa (eye worm) glutamate receptor 0.041 0.7956 0.7956
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0052 0.0237 0.5
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0052 0.0237 0.5
Brugia malayi metabotropic GABA-B receptor subtype 2 0.0067 0.0547 0.0688
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0466 0.9168 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0052 0.0237 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0052 0.0237 0.5
Loa Loa (eye worm) hypothetical protein 0.0067 0.0547 0.0547
Brugia malayi metabotropic glutamate receptor type 2 0.02 0.3423 0.4302
Loa Loa (eye worm) glutamate receptor 0.0161 0.2591 0.2591
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0505 1 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0052 0.0237 0.0237
Brugia malayi Receptor family ligand binding region containing protein 0.0105 0.1379 0.1733
Brugia malayi Metabotropic glutamate receptor precursor. 0.041 0.7956 1
Schistosoma mansoni metabotropic glutamate receptor 0.0343 0.6521 0.7112
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0052 0.0237 0.5
Giardia lamblia Kinase, CMGC MAPK 0.0052 0.0237 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0051 0.0213 0.0268
Onchocerca volvulus Metabotropic glutamate receptor homolog 0.0067 0.0547 0.5
Trypanosoma brucei protein kinase, putative 0.0052 0.0237 0.5
Brugia malayi MAP kinase sur-1 0.0052 0.0237 0.0298
Onchocerca volvulus Poor gastrulation protein homolog 0.0067 0.0547 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.0237 0.5
Echinococcus granulosus GPCR family 3 C terminal 0.0067 0.0547 0.0547
Echinococcus multilocularis mitogen activated protein kinase 0.0052 0.0237 0.0237
Schistosoma mansoni metabotropic glutamate receptor 0.02 0.3423 0.3733
Loa Loa (eye worm) metabotropic GABA-B receptor subtype 2 0.0105 0.1379 0.1379
Echinococcus multilocularis GPCR, family 3, C terminal 0.0067 0.0547 0.0547
Echinococcus multilocularis mitogen activated protein kinase 3 0.0052 0.0237 0.0237
Schistosoma mansoni serine/threonine protein kinase 0.0052 0.0237 0.0259
Schistosoma mansoni hypothetical protein 0.0067 0.0547 0.0597
Loa Loa (eye worm) hypothetical protein 0.0505 1 1
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.0371 0.7125 0.8955
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0052 0.0237 0.0237
Echinococcus granulosus mitogen activated protein kinase 0.0052 0.0237 0.0237
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0343 0.6521 0.6521
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0052 0.0237 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.0237 0.5
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0052 0.0237 0.5
Loa Loa (eye worm) receptor family ligand binding region containing protein 0.0105 0.1379 0.1379
Trichomonas vaginalis CMGC family protein kinase 0.0052 0.0237 0.5

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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