Detailed information for compound 586423

Basic information

Technical information
  • TDR Targets ID: 586423
  • Name: (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methyla mino]-3-fluoro-benzoyl]amino]pentanedioic aci d
  • MW: 458.403 | Formula: C19H19FN8O5
  • H donors: 6 H acceptors: 9 LogP: -0.5 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ccc(c(c1)F)NCc1cnc2c(n1)c(N)nc(n2)N
  • InChi: 1S/C19H19FN8O5/c20-10-5-8(17(31)26-12(18(32)33)3-4-13(29)30)1-2-11(10)23-6-9-7-24-16-14(25-9)15(21)27-19(22)28-16/h1-2,5,7,12,23H,3-4,6H2,(H,26,31)(H,29,30)(H,32,33)(H4,21,22,24,27,28)/t12-/m0/s1
  • InChiKey: SGJMILOGOMOIPG-LBPRGKRZSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2S)-2-[[[4-[(2,4-diamino-6-pteridinyl)methylamino]-3-fluorophenyl]-oxomethyl]amino]pentanedioic acid
  • (2S)-2-[[4-[[2,4-bis(azanyl)pteridin-6-yl]methylamino]-3-fluoro-phenyl]carbonylamino]pentanedioic acid
  • (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-3-fluoro-benzoyl]amino]glutaric acid
  • (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-3-fluorobenzoyl]amino]pentanedioic acid
  • 3'-fluoroaminopterin
  • (2S)-2-[[4-[(2,4-diaminopteridin-6-yl)methylamino]-3-fluoro-phenyl]carbonylamino]pentanedioic acid
  • 85803-34-5
  • L-Glutamic acid, N-(4-(((2,4-diamino-6-pteridinyl)methyl)amino)-3-fluorobenzoyl)-

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
Trichomonas vaginalis ABC transporter, putative 0.0053 0.0467 0.0752
Brugia malayi ERG2 and Sigma1 receptor like protein 0.0394 0.7835 0.7835
Echinococcus granulosus geminin 0.018 0.32 0.32
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0065 0.0714 0.0714
Echinococcus multilocularis multidrug resistance protein 1 0.0053 0.0467 0.0467
Loa Loa (eye worm) multidrug resistance protein 3 0.0053 0.0467 0.0467
Brugia malayi multidrug resistance protein 3 0.0053 0.0467 0.0467
Entamoeba histolytica P-glycoprotein-5 0.0053 0.0467 0.5
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0053 0.0467 0.0752
Echinococcus granulosus biogenic amine 5HT receptor 0.0142 0.239 0.239
Echinococcus multilocularis serotonin receptor 0.0142 0.239 0.239
Echinococcus granulosus dihydrofolate reductase 0.0495 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0053 0.0467 0.0752
Entamoeba histolytica P-glycoprotein-2 0.0053 0.0467 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0053 0.0467 0.0752
Echinococcus granulosus multidrug resistance protein 1 0.0037 0.012 0.012
Chlamydia trachomatis dihydrofolate reductase 0.0495 1 1
Trichomonas vaginalis abcb9, putative 0.0053 0.0467 0.0752
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0238 0.446 1
Entamoeba histolytica P-glycoprotein 5, putative 0.0053 0.0467 0.5
Schistosoma mansoni biogenic amine (5HT) receptor 0.0142 0.239 0.239
Trichomonas vaginalis taga, putative 0.0053 0.0467 0.0752
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0053 0.0467 0.1048
Loa Loa (eye worm) hypothetical protein 0.0053 0.0455 0.0455
Trypanosoma cruzi C-8 sterol isomerase, putative 0.0394 0.7835 1
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0053 0.0467 0.0467
Loa Loa (eye worm) hypothetical protein 0.0053 0.0467 0.0467
Onchocerca volvulus 0.0065 0.0714 0.0924
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0053 0.0467 0.0467
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0053 0.0467 0.0752
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0053 0.0467 0.0752
Entamoeba histolytica P-glyco protein 6, putative 0.0053 0.0467 0.5
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0053 0.0467 0.0752
Echinococcus multilocularis multidrug resistance protein 1 0.0053 0.0467 0.0467
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0053 0.0467 0.0752
Trichomonas vaginalis set domain proteins, putative 0.0251 0.4745 1
Echinococcus granulosus multidrug resistance protein 1 0.0053 0.0467 0.0467
Schistosoma mansoni multidrug resistance protein 0.0053 0.0467 0.0467
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0238 0.446 1
Echinococcus multilocularis serotonin receptor 0.0142 0.239 0.239
Trichomonas vaginalis ABC transporter, putative 0.0053 0.0467 0.0752
Trichomonas vaginalis abcb9, putative 0.0053 0.0467 0.0752
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0053 0.0467 0.0467
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0053 0.0467 0.0752
Onchocerca volvulus 0.0251 0.4745 0.6137
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0053 0.0467 0.0752
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0053 0.0467 0.0467
Toxoplasma gondii ATP-binding cassette transporter ABC.B1 0.0053 0.0467 0.1048
Loa Loa (eye worm) solute carrier family 6 member 4 0.0065 0.0714 0.0714
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0053 0.0467 0.0467
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0495 1 0.5
Loa Loa (eye worm) hypothetical protein 0.039 0.7732 0.7732
Trichomonas vaginalis abcb9, putative 0.0053 0.0467 0.0752
Echinococcus multilocularis multidrug resistance protein 1 0.0037 0.012 0.012
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0053 0.0467 0.0467
Echinococcus granulosus multidrug resistance protein 1 0.0037 0.012 0.012
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0258 0.4895 0.4895
Leishmania major C-8 sterol isomerase-like protein 0.0394 0.7835 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0238 0.446 1
Echinococcus multilocularis dihydrofolate reductase 0.0495 1 1
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0238 0.446 0.5419
Schistosoma mansoni multidrug resistance protein 0.0053 0.0467 0.0467
Treponema pallidum sodium- and chloride- dependent transporter 0.0065 0.0714 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0495 1 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.0714 0.0714
Entamoeba histolytica P-glycoprotein-1 0.0053 0.0467 0.5
Loa Loa (eye worm) hypothetical protein 0.0065 0.0714 0.0714
Onchocerca volvulus 0.039 0.7732 1
Loa Loa (eye worm) norepinephrine transporter 0.0065 0.0714 0.0714
Trichomonas vaginalis ABC transporter, half transporter, putative 0.0053 0.0467 0.0752
Trichomonas vaginalis ABC transporter, putative 0.0053 0.0467 0.0752
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0053 0.0467 0.0752
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0053 0.0467 0.0467
Loa Loa (eye worm) serotonin transporter b 0.0065 0.0714 0.0714
Schistosoma mansoni multidrug resistance protein 0.0053 0.0467 0.0467
Echinococcus multilocularis serotonin transporter 0.0065 0.0714 0.0714
Plasmodium vivax multidrug resistance protein 1, putative 0.0053 0.0467 0.1048
Entamoeba histolytica P-glycoprotein-2 0.0053 0.0467 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0221 0.4086 0.4086
Schistosoma mansoni dihydrofolate reductase 0.0495 1 1
Onchocerca volvulus 0.0053 0.0467 0.0604
Entamoeba histolytica P-glycoprotein-2, putative 0.0053 0.0467 0.5
Brugia malayi ABC transporter family protein 0.0053 0.0467 0.0467
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0053 0.0467 0.0752
Echinococcus granulosus multidrug resistance protein 1 0.0053 0.0467 0.0467
Echinococcus multilocularis geminin 0.018 0.32 0.32
Brugia malayi follicle stimulating hormone receptor 0.0258 0.4895 0.4895
Schistosoma mansoni smdr2 0.0053 0.0467 0.0467
Loa Loa (eye worm) hypothetical protein 0.0394 0.7835 0.7835
Loa Loa (eye worm) hypothetical protein 0.0053 0.0467 0.0467
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0053 0.0467 0.0752
Schistosoma mansoni hypothetical protein 0.018 0.32 0.32
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0053 0.0467 0.0752
Brugia malayi solute carrier family 40, member 1 0.039 0.7732 0.7732
Loa Loa (eye worm) hypothetical protein 0.0065 0.0714 0.0714
Trichomonas vaginalis ABC transporter, putative 0.0053 0.0467 0.0752
Loa Loa (eye worm) ATP-binding cassette sub-family B member 2 0.0053 0.0467 0.0467
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0065 0.0714 0.0714
Brugia malayi Pre-SET motif family protein 0.0221 0.4086 0.4086
Echinococcus multilocularis ATP binding cassette sub family B 0.0053 0.0455 0.0455
Loa Loa (eye worm) hypothetical protein 0.0142 0.239 0.239
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0495 1 0.5
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0053 0.0467 0.0752
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0053 0.0467 0.0752
Brugia malayi Dihydrofolate reductase 0.0495 1 1
Trypanosoma brucei C-8 sterol isomerase, putative 0.0394 0.7835 1
Loa Loa (eye worm) hypothetical protein 0.0202 0.367 0.367
Echinococcus multilocularis ATP binding cassette subfamily B (MDR:TAP) 0.0053 0.0467 0.0467
Schistosoma mansoni hypothetical protein 0.018 0.32 0.32
Echinococcus granulosus 5'partial|ATP binding cassette sub family B 0.0053 0.0455 0.0455
Echinococcus granulosus serotonin transporter 0.0065 0.0714 0.0714
Loa Loa (eye worm) dihydrofolate reductase 0.0495 1 1
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0053 0.0467 0.0752
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0053 0.0467 0.0752
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0053 0.0467 0.0752
Loa Loa (eye worm) hypothetical protein 0.0142 0.239 0.239
Schistosoma mansoni sodium/chloride dependent transporter 0.0065 0.0714 0.0714
Echinococcus granulosus ATP binding cassette subfamily B MDR:TAP 0.0053 0.0467 0.0467
Trichomonas vaginalis multidrug resistance protein 1, 2, putative 0.0053 0.0467 0.0752
Trichomonas vaginalis lipid A export ATP-binding/permease protein msba, putative 0.0053 0.0467 0.0752
Echinococcus granulosus multidrug resistance protein 1 0.0053 0.0467 0.0467
Trichomonas vaginalis ATP-binding cassette transporter, putative 0.0053 0.0467 0.0752

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.

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