Detailed information for compound 36144

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 820.961 | Formula: C39H68N2O16--
  • H donors: 4 H acceptors: 8 LogP: -0.26 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCC1OC(=O)C(C)C(OC2OC(C)C(C(C2)(C)OC)O)C(C)C(OC2OC(C)CC(C2O)N(C)C)C(CC(C(C(C(C1(C)OC(=O)[O-])OC(=O)[O-])C)N)C)(C)O
  • InChi: 1S/C39H70N2O16/c1-14-25-39(10,57-36(47)48)32(56-35(45)46)20(4)27(40)18(2)16-37(8,49)31(55-34-28(42)24(41(11)12)15-19(3)51-34)21(5)29(22(6)33(44)53-25)54-26-17-38(9,50-13)30(43)23(7)52-26/h18-32,34,42-43,49H,14-17,40H2,1-13H3,(H,45,46)(H,47,48)/p-2
  • InChiKey: QALXLYPMMDWFCV-UHFFFAOYSA-L  


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
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0015 0.0312 0.0963
Trichomonas vaginalis mercuric reductase, putative 0.0015 0.0312 0.5
Leishmania major trypanothione reductase 0.0042 0.2529 0.5192
Trichomonas vaginalis glutathione reductase, putative 0.0015 0.0312 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.4582 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0015 0.0312 0.5
Plasmodium vivax thioredoxin reductase, putative 0.0042 0.2529 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0096 0.6874 0.8837
Mycobacterium tuberculosis Probable reductase 0.0096 0.6874 0.8837
Treponema pallidum NADH oxidase 0.0015 0.0312 0.5
Toxoplasma gondii thioredoxin reductase 0.0042 0.2529 0.5192
Brugia malayi glutathione reductase 0.0042 0.2529 0.7809
Mycobacterium tuberculosis Probable oxidoreductase 0.0107 0.7738 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.3238 0.6854
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.3238 0.3021
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.3238 0.6854
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.4582 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0068 0.4582 1
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0107 0.7738 1
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.4582 0.4407
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0107 0.7738 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.4582 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0042 0.2529 0.2985
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0096 0.6874 0.8837
Plasmodium vivax glutathione reductase, putative 0.0042 0.2529 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.3238 0.6854
Giardia lamblia NADH oxidase lateral transfer candidate 0.0015 0.0312 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.3238 0.6854
Plasmodium falciparum glutathione reductase 0.0042 0.2529 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0015 0.0312 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.4582 0.4407
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.3238 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0068 0.4582 0.575
Echinococcus granulosus thioredoxin glutathione reductase 0.0043 0.2574 0.5298
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0096 0.6874 0.8837
Toxoplasma gondii aldehyde dehydrogenase 0.0068 0.4582 1
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0068 0.4582 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0043 0.2574 0.5298
Plasmodium falciparum thioredoxin reductase 0.0042 0.2529 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.3238 0.3021
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0107 0.7738 1
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0096 0.6874 0.8837
Brugia malayi Thioredoxin reductase 0.0042 0.2529 0.7809
Trypanosoma brucei trypanothione reductase 0.0042 0.2529 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.3238 0.3021
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0096 0.6874 0.8837
Trypanosoma cruzi trypanothione reductase, putative 0.0042 0.2529 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.3238 1
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0068 0.4582 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0015 0.0312 0.5

Activities

Activity type Activity value Assay description Source Reference
clogP = 0.913 Calculated partition coefficient (clogP) ChEMBL. 9135031
clogP = 1.66 Calculated partition coefficient (clogP) ChEMBL. 9135031
clogP = 2.92 Calculated partition coefficient (clogP) ChEMBL. 9135031
Log 1/MIC (functional) = 3.88 Log value of the Minimum inhibitory concentration against Pasteurella multocida. ChEMBL. 9135031
Log K (ADMET) = 0.34 HPLC capacity factor (k) ChEMBL. 9135031
logD = 0.81 Calculated partition coefficient (logD) ChEMBL. 9135031
pCF (ADMET) = 0.961 The negative logarithm of the fraction of singly charged molecules. ChEMBL. 9135031
pKa1 = 8.31 Dissociation constant (pKa) ChEMBL. 9135031
pKa2 = 9.21 Dissociation constant (pKa) ChEMBL. 9135031
pNF (ADMET) = 2.771 The negative logarithm of the fraction of neutral molecules ChEMBL. 9135031

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

1 literature reference was collected for this gene.

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