Detailed information for compound 1474449

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 466.549 | Formula: C25H26N2O5S
  • H donors: 0 H acceptors: 4 LogP: 2.21 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)[C@]12CCCCN2[C@@H]([C@@H]2[C@H]1C(=O)N(C2=O)C)c1ccc(cc1)c1scc(c1)C(=O)C
  • InChi: 1S/C25H26N2O5S/c1-14(28)17-12-18(33-13-17)15-6-8-16(9-7-15)21-19-20(23(30)26(2)22(19)29)25(24(31)32-3)10-4-5-11-27(21)25/h6-9,12-13,19-21H,4-5,10-11H2,1-3H3/t19-,20-,21+,25-/m0/s1
  • InChiKey: GFCPXOGBQXOJGT-HULNYRCFSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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) hypothetical protein 0.0019 0.0157 0.0006
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0019 0.0157 0.0256
Trichomonas vaginalis ABC transporter, putative 0.0019 0.0157 0.0256
Entamoeba histolytica beta-N-acetylhexosaminidase, putative 0.0374 1 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0019 0.0157 0.0157
Schistosoma mansoni beta-hexosaminidase B 0.0374 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0019 0.0157 0.0256
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0019 0.0157 0.0256
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0019 0.0157 0.0256
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0019 0.0157 0.0256
Plasmodium vivax multidrug resistance protein 1, putative 0.0019 0.0157 0.5
Trichomonas vaginalis abcb9, putative 0.0019 0.0157 0.0256
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0019 0.0157 0.0256
Trichomonas vaginalis beta-hexosaminidase, putative 0.0234 0.6112 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0019 0.0157 0.0157
Echinococcus granulosus beta hexosaminidase subunit beta 0.0374 1 1
Loa Loa (eye worm) hypothetical protein 0.0087 0.2043 0.1921
Trichomonas vaginalis beta-hexosaminidase B, putative 0.0234 0.6112 1
Entamoeba histolytica beta-N-acetylhexosaminidase, beta subunit 0.0374 1 1
Brugia malayi Glycosyl hydrolase family 20, catalytic domain containing protein 0.0087 0.2043 0.1917
Echinococcus granulosus beta hexosaminidase subunit alpha 0.0234 0.6112 0.6112
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0019 0.0157 0.0256
Echinococcus granulosus multidrug resistance protein 1 0.0019 0.0157 0.0157
Loa Loa (eye worm) glycosyl hydrolase family 20 0.0374 1 1
Trichomonas vaginalis abcb9, putative 0.0019 0.0157 0.0256
Echinococcus multilocularis beta hexosaminidase subunit beta 0.0374 1 1
Echinococcus multilocularis beta hexosaminidase subunit alpha 0.0234 0.6112 0.6112
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0019 0.0157 0.0256
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0019 0.0157 0.0256
Loa Loa (eye worm) hypothetical protein 0.0087 0.2043 0.1921
Chlamydia trachomatis ABC transporter ATP binding protein/permease 0.0019 0.0157 0.5
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.0019 0.0157 0.5
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0019 0.0157 0.5
Trichomonas vaginalis beta-hexosaminidase, putative 0.0234 0.6112 1
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0019 0.0157 0.0256
Echinococcus multilocularis multidrug resistance protein 1 0.0019 0.0157 0.0157
Echinococcus granulosus multidrug resistance protein 1 0.0019 0.0157 0.0157
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0019 0.0157 0.0157
Brugia malayi Glycosyl hydrolase family 20, catalytic domain containing protein 0.0087 0.2043 0.1917
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0019 0.0157 0.0157
Trichomonas vaginalis beta-hexosaminidase, putative 0.0087 0.2043 0.3343
Mycobacterium tuberculosis Probable transmembrane multidrug efflux pump 0.0019 0.0157 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0019 0.0157 0.0256
Entamoeba histolytica beta-N-acetylhexosaminidase, alpha subunit 0.0374 1 1
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0019 0.0157 0.0157
Leishmania major ATP-binding cassette protein subfamily B, member 2, putative 0.0019 0.0157 0.5
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0019 0.0157 0.0157
Trichomonas vaginalis beta-hexosaminidase, putative 0.0234 0.6112 1
Trichomonas vaginalis taga, putative 0.0019 0.0157 0.0256
Trichomonas vaginalis ABC transporter, putative 0.0019 0.0157 0.0256
Entamoeba histolytica beta-N-acetylhexosaminidase, putative 0.0374 1 1
Schistosoma mansoni beta-hexosaminidase B 0.0374 1 1
Echinococcus granulosus multidrug resistance protein 1 0.0019 0.0157 0.0157
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0019 0.0157 0.0256
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0019 0.0157 0.0157
Echinococcus multilocularis multidrug resistance protein 1 0.0019 0.0157 0.0157
Echinococcus multilocularis ATP binding cassette sub family B 0.0019 0.0151 0.0151
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0019 0.0157 0.0157
Trichomonas vaginalis ABC transporter, putative 0.0019 0.0157 0.0256
Loa Loa (eye worm) hypothetical protein 0.0019 0.0157 0.0006
Onchocerca volvulus Hexosaminidase D homolog 0.0087 0.2043 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0019 0.0157 0.0157
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0019 0.0157 0.0256
Trichomonas vaginalis abcb9, putative 0.0019 0.0157 0.0256
Leishmania major p-glycoprotein 0.0019 0.0157 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0019 0.0157 0.0256
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0019 0.0157 0.0256
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0019 0.0157 0.0256
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0019 0.0151 0.0151
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0019 0.0157 0.0256
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0019 0.0157 0.0256
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0019 0.0157 0.0006
Loa Loa (eye worm) multidrug resistance protein 3 0.0019 0.0157 0.0006
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0019 0.0157 0.0256
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0019 0.0157 0.0256
Trichomonas vaginalis ABC transporter, putative 0.0019 0.0157 0.0256
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0019 0.0157 0.0256
Plasmodium falciparum multidrug resistance protein 1 0.0019 0.0157 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0019 0.0157 0.0256

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.