Detailed information for compound 1175739

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 920.064 | Formula: C42H69N11O12
  • H donors: 11 H acceptors: 12 LogP: -0.61 Rotable bonds: 30
    Rule of 5 violations (Lipinski): 4
  • SMILES: CC(CCCCCCCCCC(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H]1COCC(=O)[C@H](CCC(=O)N)NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)Cc1[nH]ccn1)CCC(=O)N)C)[C@H](O)C)C
  • InChi: 1S/C42H69N11O12/c1-24(2)12-10-8-6-5-7-9-11-13-35(58)53-37(26(4)54)42(64)47-21-36(59)48-25(3)38(60)52-30-22-65-23-31(55)27(14-16-32(43)56)49-39(61)28(15-17-33(44)57)50-40(62)29(51-41(30)63)20-34-45-18-19-46-34/h18-19,24-30,37,54H,5-17,20-23H2,1-4H3,(H2,43,56)(H2,44,57)(H,45,46)(H,47,64)(H,48,59)(H,49,61)(H,50,62)(H,51,63)(H,52,60)(H,53,58)/t25-,26+,27-,28-,29-,30-,37-/m0/s1
  • InChiKey: XFMZOMIXLZCGAO-VUICESKMSA-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
Echinococcus granulosus geminin 0.0196 0.265 0.3621
Echinococcus granulosus thioredoxin glutathione reductase 0.0048 0.0389 0.0531
Echinococcus multilocularis thioredoxin glutathione reductase 0.0048 0.0389 0.0531
Echinococcus granulosus integrin alpha ps 0.0071 0.0744 0.1017
Schistosoma mansoni lamin 0.0027 0.0075 0.0131
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0048 0.0389 0.2577
Plasmodium vivax glutathione reductase, putative 0.0048 0.0389 0.5
Echinococcus multilocularis lamin 0.0027 0.0075 0.0103
Brugia malayi Integrin alpha pat-2 precursor 0.0332 0.4708 0.4708
Loa Loa (eye worm) integrin beta-2 0.0679 1 1
Loa Loa (eye worm) hypothetical protein 0.0077 0.0838 0.0838
Trypanosoma cruzi trypanothione reductase, putative 0.0048 0.0389 1
Echinococcus multilocularis integrin alpha ps 0.0149 0.1923 0.2627
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0121 0.1509 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.0744 0.0744
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.023 0.5918
Mycobacterium leprae PROBABLE NADH DEHYDROGENASE NDH 0.0109 0.1324 0.8613
Echinococcus multilocularis integrin alpha ps 0.0071 0.0744 0.1017
Echinococcus multilocularis musashi 0.0027 0.0075 0.0103
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0037 0.023 0.5
Loa Loa (eye worm) glutathione reductase 0.0048 0.0389 0.0389
Plasmodium vivax thioredoxin reductase, putative 0.0048 0.0389 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0441 0.0602
Echinococcus granulosus integrin alpha ps 0.0149 0.1923 0.2627
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0121 0.1509 1
Loa Loa (eye worm) hypothetical protein 0.0251 0.3478 0.3478
Echinococcus multilocularis inositol monophosphatase 1 0.0037 0.023 0.0314
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0441 0.0766
Schistosoma mansoni inositol monophosphatase 0.0037 0.023 0.04
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0441 0.0602
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.023 0.5918
Brugia malayi glutathione reductase 0.0048 0.0389 0.0389
Loa Loa (eye worm) hypothetical protein 0.0027 0.0075 0.0075
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0034 0.017 0.1129
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0109 0.1324 0.877
Onchocerca volvulus 0.0027 0.0075 0.5
Brugia malayi Integrin alpha cytoplasmic region family protein 0.0251 0.3478 0.3478
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0027 0.0075 0.0075
Echinococcus granulosus inositol monophosphatase 1 0.0037 0.023 0.0314
Leishmania major trypanothione reductase 0.0048 0.0389 1
Brugia malayi hypothetical protein 0.0103 0.1231 0.1231
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0037 0.023 1
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.023 0.5918
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0109 0.1324 0.877
Echinococcus granulosus intermediate filament protein 0.0027 0.0075 0.0103
Loa Loa (eye worm) intermediate filament protein 0.0027 0.0075 0.0075
Echinococcus multilocularis geminin 0.0196 0.265 0.3621
Mycobacterium tuberculosis Probable reductase 0.0109 0.1324 0.877
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.0441 0.0441
Schistosoma mansoni hypothetical protein 0.0196 0.265 0.461
Echinococcus multilocularis integrin alpha 3 0.0254 0.3529 0.4822
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0109 0.1324 0.877
Schistosoma mansoni hypothetical protein 0.0196 0.265 0.461
Echinococcus granulosus integrin beta 2 0.0503 0.732 1
Plasmodium falciparum thioredoxin reductase 0.0048 0.0389 0.5
Loa Loa (eye worm) hypothetical protein 0.026 0.3623 0.3623
Loa Loa (eye worm) thioredoxin reductase 0.0048 0.0389 0.0389
Loa Loa (eye worm) integrin alpha pat-2 0.0511 0.7442 0.7442
Schistosoma mansoni inositol monophosphatase 0.0037 0.023 0.04
Mycobacterium tuberculosis Probable dehydrogenase 0.0109 0.1324 0.877
Schistosoma mansoni lamin 0.0027 0.0075 0.0131
Brugia malayi Thioredoxin reductase 0.0048 0.0389 0.0389
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0037 0.023 0.5918
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0037 0.023 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0441 0.0602
Echinococcus multilocularis integrin beta 2 0.0503 0.732 1
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0103 0.1231 0.1231
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0121 0.1509 1
Schistosoma mansoni intermediate filament proteins 0.0027 0.0075 0.0131
Brugia malayi Intermediate filament tail domain containing protein 0.0027 0.0075 0.0075
Loa Loa (eye worm) hypothetical protein 0.0103 0.1231 0.1231
Schistosoma mansoni integrin beta subunit 0.04 0.5749 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0441 0.0602
Echinococcus granulosus lamin dm0 0.0027 0.0075 0.0103
Giardia lamblia DINP protein human, muc B family 0.0022 0 0.5
Plasmodium falciparum glutathione reductase 0.0048 0.0389 0.5
Schistosoma mansoni integrin alpha-ps 0.0077 0.0838 0.1457
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0109 0.1324 0.877
Echinococcus granulosus integrin alpha 3 0.0254 0.3529 0.4822
Loa Loa (eye worm) hypothetical protein 0.0027 0.0068 0.0068
Schistosoma mansoni integrin alpha-ps 0.0149 0.1923 0.3345
Loa Loa (eye worm) inositol-1 0.0037 0.023 0.023
Schistosoma mansoni hypothetical protein 0.0071 0.0744 0.1295
Echinococcus granulosus lamin 0.0027 0.0075 0.0103
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0037 0.023 1
Echinococcus multilocularis integrin alpha ps 0.0149 0.1923 0.2627
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0441 0.0766
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0037 0.023 1
Brugia malayi Kelch motif family protein 0.0103 0.1231 0.1231
Trichomonas vaginalis inositol monophosphatase, putative 0.0037 0.023 1
Toxoplasma gondii thioredoxin reductase 0.0048 0.0389 1
Brugia malayi Inositol-1 0.0037 0.023 0.023
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0441 0.0766
Onchocerca volvulus 0.0027 0.0075 0.5
Mycobacterium tuberculosis Probable oxidoreductase 0.0121 0.1509 1
Schistosoma mansoni integrin alpha 0.0332 0.4708 0.819
Loa Loa (eye worm) hypothetical protein 0.0183 0.2445 0.2445
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.0441 0.0441
Echinococcus multilocularis lamin dm0 0.0027 0.0075 0.0103
Trypanosoma brucei trypanothione reductase 0.0048 0.0389 1
Brugia malayi intermediate filament protein 0.0027 0.0075 0.0075

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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