Detailed information for compound 255083

Basic information

Technical information
  • TDR Targets ID: 255083
  • Name: 3-[[2-[bis(2-methyl-1-propanoyloxypropoxy)pho sphorylmethylamino]-3-(4-phenylphenyl)propano yl]amino]propanoic acid
  • MW: 662.707 | Formula: C33H47N2O10P
  • H donors: 3 H acceptors: 6 LogP: 3.03 Rotable bonds: 23
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCC(=O)OC(C(C)C)OP(=O)(OC(C(C)C)OC(=O)CC)CNC(C(=O)NCCC(=O)O)Cc1ccc(cc1)c1ccccc1
  • InChi: 1S/C33H47N2O10P/c1-7-29(38)42-32(22(3)4)44-46(41,45-33(23(5)6)43-30(39)8-2)21-35-27(31(40)34-19-18-28(36)37)20-24-14-16-26(17-15-24)25-12-10-9-11-13-25/h9-17,22-23,27,32-33,35H,7-8,18-21H2,1-6H3,(H,34,40)(H,36,37)
  • InChiKey: MRBMNWVPUDEXSG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[[2-[bis(2-methyl-1-propanoyloxy-propoxy)phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
  • 3-[[2-[bis[2-methyl-1-(1-oxopropoxy)propoxy]phosphorylmethylamino]-1-oxo-3-(4-phenylphenyl)propyl]amino]propanoic acid
  • 3-[[2-[bis(2-methyl-1-propionyloxy-propoxy)phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propionic acid

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
Mycobacterium tuberculosis Hypothetical protein 0.0099 0.1392 0.1392
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0209 0.3324 0.3324
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.0009 0.0011
Brugia malayi TAR-binding protein 0.0069 0.0854 0.0854
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0021 0.0009 0.0011
Mycobacterium tuberculosis Conserved hypothetical protein 0.0021 0.0009 0.0009
Echinococcus granulosus dihydrofolate reductase 0.0587 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0099 0.1392 1
Mycobacterium ulcerans thymidylate synthase 0.0209 0.3324 0.3324
Leishmania major DNA polymerase eta, putative 0.0034 0.0243 0.0296
Brugia malayi Dihydrofolate reductase 0.0587 1 1
Brugia malayi RNA binding protein 0.0069 0.0854 0.0854
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0 0.5
Trichomonas vaginalis DNA polymerase eta, putative 0.0021 0.0009 0.0068
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0486 0.8213 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0498 0.0498
Loa Loa (eye worm) thymidylate synthase 0.0209 0.3324 0.3324
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0854 0.0854
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0099 0.1392 0.1695
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0854 0.0854
Echinococcus granulosus thymidylate synthase 0.0209 0.3324 0.3324
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0009 0.0011
Leishmania major DNA polymerase kappa, putative 0.0021 0.0009 0.0011
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0009 0.0011
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0021 0.0009 0.0009
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0021 0.0009 0.0009
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0854 0.0854
Echinococcus multilocularis dna polymerase eta 0.0049 0.0498 0.0498
Brugia malayi thymidylate synthase 0.0209 0.3324 0.3324
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0587 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0486 0.8213 1
Loa Loa (eye worm) TAR-binding protein 0.0069 0.0854 0.0854
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.002 0 0.5
Schistosoma mansoni DNA polymerase eta 0.0049 0.0498 0.0498
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0021 0.0009 0.0009
Giardia lamblia DINP protein human, muc B family 0.0021 0.0009 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0021 0.0009 1
Loa Loa (eye worm) dihydrofolate reductase 0.0587 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0009 0.0011
Chlamydia trachomatis dihydrofolate reductase 0.0587 1 0.5
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0587 1 1
Echinococcus multilocularis tar DNA binding protein 0.0069 0.0854 0.0854
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0486 0.8213 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0034 0.0243 0.0296
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0069 0.0854 0.0854
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0009 0.0011
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.0009 0.0011
Brugia malayi hypothetical protein 0.0099 0.1392 0.1392
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0486 0.8213 1
Trypanosoma brucei unspecified product 0.0021 0.0009 0.0011
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0009 0.0011
Leishmania major DNA polymerase eta, putative 0.0049 0.0498 0.0606
Mycobacterium ulcerans DNA polymerase IV 0.0021 0.0009 0.0009
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0009 0.0011
Trypanosoma cruzi DNA polymerase eta, putative 0.0049 0.0498 0.0606
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.0009 0.0011
Echinococcus granulosus dna polymerase eta 0.0049 0.0498 0.0498
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0587 1 1
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0854 0.0854
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0021 0.0009 0.0068
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0009 0.0011
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0486 0.8213 1
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0034 0.0243 0.0296
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0009 0.0011
Echinococcus multilocularis dna polymerase kappa 0.0021 0.0009 0.0009
Trypanosoma brucei DNA polymerase eta, putative 0.0049 0.0498 0.0606
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0209 0.3324 0.3324
Brugia malayi RNA recognition motif domain containing protein 0.0069 0.0854 0.0854
Loa Loa (eye worm) RNA binding protein 0.0069 0.0854 0.0854
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0486 0.8213 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0021 0.0009 0.0009
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0009 0.0011
Brugia malayi ImpB/MucB/SamB family protein 0.0049 0.0498 0.0498
Trypanosoma brucei DNA polymerase kappa, putative 0.0021 0.0009 0.0011
Trypanosoma brucei DNA polymerase IV, putative 0.0021 0.0009 0.0011
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.0009 0.0011
Echinococcus granulosus tar DNA binding protein 0.0069 0.0854 0.0854
Brugia malayi ImpB/MucB/SamB family protein 0.0021 0.0009 0.0009
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0021 0.0009 0.0009
Schistosoma mansoni tar DNA-binding protein 0.0069 0.0854 0.0854
Echinococcus multilocularis thymidylate synthase 0.0209 0.3324 0.3324
Schistosoma mansoni terminal deoxycytidyl transferase 0.0021 0.0009 0.0009
Mycobacterium ulcerans DNA polymerase IV 0.0021 0.0009 0.0009
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.0009 0.0011
Schistosoma mansoni dihydrofolate reductase 0.0587 1 1
Onchocerca volvulus 0.0209 0.3324 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0021 0.0009 0.0011
Echinococcus granulosus dna polymerase kappa 0.0021 0.0009 0.0009
Echinococcus multilocularis dihydrofolate reductase 0.0587 1 1

Activities

Activity type Activity value Assay description Source Reference
Ratio (functional) = 380 Ratio of maximum plasma concentration (C) measured ex vivo to that of IC50 of (10a or 10c) in rat treated intravenously with 10 mg/kg ChEMBL. 8120868

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.

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