Detailed information for compound 226767

Basic information

Technical information
  • TDR Targets ID: 226767
  • Name: (1R,2R,4R,6R,7R,8R,10R,13R,14S)-7-[(2S,3R,4S, 6R)-4-(dimethylamino)-3-hydroxy-6-methyloxan- 2-yl]oxy-13-ethyl-6-methoxy-2,4,6,8,10,14-hex amethyl-17-(3-phenylpropylamino)-12,15-dioxa- 17-azabicyclo[12.3.0]heptadecane-3,9,11,16-te trone
  • MW: 745.942 | Formula: C40H63N3O10
  • H donors: 2 H acceptors: 5 LogP: 5.21 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](C(=O)[C@@H]([C@@H]2[C@]1(C)OC(=O)N2NCCCc1ccccc1)C)C)(C)OC
  • InChi: 1S/C40H63N3O10/c1-12-30-40(8)34(43(38(48)53-40)41-20-16-19-28-17-14-13-15-18-28)25(4)31(44)23(2)22-39(7,49-11)35(26(5)32(45)27(6)36(47)51-30)52-37-33(46)29(42(9)10)21-24(3)50-37/h13-15,17-18,23-27,29-30,33-35,37,41,46H,12,16,19-22H2,1-11H3/t23-,24-,25+,26+,27-,29+,30-,33-,34-,35-,37+,39-,40-/m1/s1
  • InChiKey: AXBRSEZOSOILGE-RITUOVHYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (1R,2R,4R,6R,7R,8R,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-17-(3-phenylpropylamino)-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone
  • (1R,2R,4R,6R,7R,8R,10R,13R,14S)-7-[[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-2-tetrahydropyranyl]oxy]-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-17-(3-phenylpropylamino)-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone
  • (1R,2R,4R,6R,7R,8R,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-oxan-2-yl]oxy-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-17-(3-phenylpropylamino)-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone
  • (1R,2R,4R,6R,7R,8R,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-(dimethylamino)-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-17-(3-phenylpropylamino)-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-diquinone
  • (1R,2R,4R,6R,7R,8R,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyloxan-2-yl]oxy-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-17-(3-phenylpropylamino)-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone
  • (1R,2R,4R,6R,7R,8R,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-17-(3-phenylpropylamino)-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone
  • (1R,2R,4R,6R,7R,8R,10R,13R,14S)-7-[[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-2-tetrahydropyranyl]oxy]-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-17-(3-phenylpropylamino)-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone
  • (1R,2R,4R,6R,7R,8R,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-tetrahydropyran-2-yl]oxy-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-17-(3-phenylpropylamino)-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-diquinone
  • (1R,2R,4R,6R,7R,8R,10R,13R,14S)-7-[(2S,3R,4S,6R)-4-dimethylamino-3-hydroxy-6-methyl-oxan-2-yl]oxy-13-ethyl-6-methoxy-2,4,6,8,10,14-hexamethyl-17-(3-phenylpropylamino)-12,15-dioxa-17-azabicyclo[12.3.0]heptadecane-3,9,11,16-tetrone

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
Treponema pallidum adenosine deaminase 0.174 1 0.5
Leishmania major AMP deaminase, putative,amp deaminase-like protein 0.0978 0.4712 0.464
Leishmania major adenine aminohydrolase 0.174 1 1
Trypanosoma brucei AMP deaminase, putative 0.0978 0.4712 1
Brugia malayi adenosine monophosphate deaminase 0.0978 0.4712 0.464
Schistosoma mansoni adenosine deaminase 0.174 1 1
Trypanosoma brucei AMP deaminase, putative 0.0978 0.4712 1
Trypanosoma cruzi adenosine monophosphate deaminase, putative 0.0978 0.4712 1
Trypanosoma cruzi AMP deaminase, putative 0.0978 0.4712 1
Onchocerca volvulus AMP deaminase 2 homolog 0.0978 0.4712 0.2823
Loa Loa (eye worm) hypothetical protein 0.1061 0.5288 0.5288
Schistosoma mansoni AMP deaminase 0.0978 0.4712 0.464
Trypanosoma cruzi AMP deaminase 2, putative 0.0679 0.2632 0.5457
Leishmania major adenosine monophosphate deaminase, putative,AMP deaminase, putative 0.0978 0.4712 0.464
Loa Loa (eye worm) hypothetical protein 0.0679 0.2632 0.2632
Loa Loa (eye worm) hypothetical protein 0.1061 0.5288 0.5288
Toxoplasma gondii AMP deaminase 0.0978 0.4712 0.464
Mycobacterium ulcerans adenosine deaminase 0.174 1 0.5
Leishmania major AMP deaminase, putative 0.0978 0.4712 0.464
Loa Loa (eye worm) hypothetical protein 0.174 1 1
Trypanosoma cruzi AMP deaminase, putative 0.0978 0.4712 1
Plasmodium falciparum adenosine deaminase 0.174 1 1
Plasmodium vivax adenosine deaminase, putative 0.174 1 1
Trypanosoma cruzi adenosine monophosphate deaminase-like protein, putative 0.0978 0.4712 1
Trichomonas vaginalis adenosine deaminase, putative 0.174 1 0.5
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.174 1 1
Loa Loa (eye worm) hypothetical protein 0.1061 0.5288 0.5288
Echinococcus multilocularis AMP deaminase 2 0.0978 0.4712 0.464
Trypanosoma cruzi AMP deaminase, putative 0.0978 0.4712 1
Loa Loa (eye worm) hypothetical protein 0.1061 0.5288 0.5288
Mycobacterium leprae Probable adenosine deaminase Add (ADENOSINE AMINOHYDROLASE) 0.174 1 0.5
Loa Loa (eye worm) AMP deaminase 0.0978 0.4712 0.4712
Trypanosoma cruzi AMP deaminase, putative 0.0978 0.4712 1
Echinococcus granulosus AMP deaminase 2 0.0978 0.4712 0.464
Echinococcus granulosus adenosine deaminase 0.174 1 1
Onchocerca volvulus Adenosine deaminase homolog 0.174 1 1
Trichomonas vaginalis adenosine deaminase, putative 0.174 1 0.5
Entamoeba histolytica adenosine deaminase, putative 0.174 1 1
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.0319 0.0134 0.0134
Schistosoma mansoni adenosine deaminase-related 0.174 1 1
Entamoeba histolytica adenosine deaminase, putative 0.174 1 1
Trypanosoma cruzi AMP deaminase, putative 0.0978 0.4712 1
Leishmania major AMP deaminase, putative,adenosine monophosphate deaminase-like protein 0.0978 0.4712 0.464
Leishmania major hypothetical protein, conserved 0.0679 0.2632 0.2532
Toxoplasma gondii Adenosine/AMP deaminase domain-containing protein 0.174 1 1
Trypanosoma brucei AMP deaminase, putative 0.0978 0.4712 1
Mycobacterium tuberculosis Probable adenosine deaminase Add (adenosine aminohydrolase) 0.174 1 0.5
Echinococcus multilocularis adenosine deaminase 0.174 1 1
Trypanosoma brucei adenosine monophosphate deaminase, putative 0.0978 0.4712 1

Activities

Activity type Activity value Assay description Source Reference
MIC (functional) = 0.02 ug ml-1 In vitro inhibitory activity against Streptococcus pneumoniae (032UC1) ChEMBL. 9767644
MIC (functional) = 0.02 ug ml-1 In vitro inhibitory activity against Streptococcus pyogenes (02A1UC1) ChEMBL. 9767644
MIC (functional) = 0.08 ug ml-1 In vitro inhibitory activity against Staphylococcus aureus (011UC4) ChEMBL. 9767644
MIC (functional) = 0.15 ug ml-1 In vitro inhibitory activity against Staphylococcus aureus (EryRi 011GO25i) ChEMBL. 9767644
MIC (functional) = 0.15 ug ml-1 In vitro inhibitory activity against Staphylococcus epidermidis (EryRi 012GO11i) ChEMBL. 9767644
MIC (functional) = 0.15 ug ml-1 In vitro inhibitory activity against Streptococcus pneumoniae (EryRi 030SJ5i) ChEMBL. 9767644
MIC (functional) = 1.2 ug ml-1 In vitro inhibitory activity against Haemophilus influenzae (351HT3) ChEMBL. 9767644
MIC (functional) = 1.2 ug ml-1 In vitro inhibitory activity against Haemophilus influenzae (351CB12) ChEMBL. 9767644
MIC (functional) = 5 ug ml-1 In vitro inhibitory activity against Streptococcus pneumoniae (EryRc 030SJ1) ChEMBL. 9767644
MIC (functional) = 40 ug ml-1 In vitro inhibitory activity against Staphylococcus aureus (EryRc 011CB20) ChEMBL. 9767644
MIC (functional) = 40 ug ml-1 In vitro inhibitory activity against Escherichia coli (250 UC5) ChEMBL. 9767644
MIC (functional) = 40 ug ml-1 In vitro inhibitory activity against Escherichia coli (250 UC5) ChEMBL. 9767644

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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