Detailed information for compound 107252

Basic information

Technical information
  • TDR Targets ID: 107252
  • Name: (2S)-2-[[5-[3-(2,6-diamino-4-oxo-1H-pyrimidin -5-yl)propylamino]-1,3-thiazole-2-carbonyl]am ino]pentanedioic acid
  • MW: 439.446 | Formula: C16H21N7O6S
  • H donors: 7 H acceptors: 9 LogP: 0.24 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CC[C@@H](C(=O)O)NC(=O)c1ncc(s1)NCCCc1c(N)nc(nc1O)N
  • InChi: 1S/C16H21N7O6S/c17-11-7(12(26)23-16(18)22-11)2-1-5-19-9-6-20-14(30-9)13(27)21-8(15(28)29)3-4-10(24)25/h6,8,19H,1-5H2,(H,21,27)(H,24,25)(H,28,29)(H5,17,18,22,23,26)/t8-/m0/s1
  • InChiKey: AYSIPLPKKFUMDU-QMMMGPOBSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[[5-[3-(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)propylamino]thiazole-2-carbonyl]amino]pentanedioic acid
  • (2S)-2-[[[5-[3-(2,6-diamino-4-oxo-1H-pyrimidin-5-yl)propylamino]-2-thiazolyl]-oxomethyl]amino]pentanedioic acid
  • (2S)-2-[[5-[3-[2,6-bis(azanyl)-4-oxo-1H-pyrimidin-5-yl]propylamino]-1,3-thiazol-2-yl]carbonylamino]pentanedioic acid
  • (2S)-2-[[5-[3-(2,6-diamino-4-keto-1H-pyrimidin-5-yl)propylamino]thiazole-2-carbonyl]amino]glutaric acid
  • N- ((5-((3-(2,4-diamino-1,6-dihydro-6-oxo-5-pyrimidinyl)propyl)amino)-2-thiazolyl)carbonyl)glutamic acid
  • (2S)-2-[[5-[3-(2,4-diamino-6-oxo-3H-pyrimidin-5-yl)propylamino]1,3-thiazole-2-carbonyl]amino]pentanedioic acid
  • (2S)-2-[[5-[3-(2,4-diamino-6-oxo-3H-pyrimidin-5-yl)propylamino]thiazole-2-carbonyl]amino]pentanedioic acid
  • (2S)-2-[[[5-[3-(2,4-diamino-6-oxo-3H-pyrimidin-5-yl)propylamino]-2-thiazolyl]-oxomethyl]amino]pentanedioic acid
  • (2S)-2-[[5-[3-(2,4-diamino-6-keto-3H-pyrimidin-5-yl)propylamino]thiazole-2-carbonyl]amino]glutaric acid
  • (2S)-2-[[5-[3-(2,4-diamino-6-oxo-3H-pyrimidin-5-yl)propylamino]-1,3-thiazol-2-yl]carbonylamino]pentanedioic acid
  • 158010-69-6
  • N-((5-((3-(2,6-Diamino-1,4-dihydro-4-oxo-5-pyrimidinyl)propyl)amino)-2-thiazolyl)carbonyl)-L-glutamic acid
  • Doptzga
  • L-Glutamic acid, N-((5-((3-(2,6-diamino-1,4-dihydro-4-oxo-5-pyrimidinyl)propyl)amino)-2-thiazolyl)carbonyl)-
  • N-((5-((3-(2,4-Diamino-1,6-dihydro-6-oxo-5-pyrimidinyl)propyl)amino)-2-thiazolyl)carbonyl)glutamic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens phosphoribosylglycinamide formyltransferase, phosphoribosylglycinamide synthetase, phosphoribosylaminoimidazole synthetase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Wolbachia endosymbiont of Brugia malayi phosphoribosylaminoimidazole synthetase Get druggable targets OG5_126894 All targets in OG5_126894
Mycobacterium ulcerans phosphoribosylamine--glycine ligase Get druggable targets OG5_126894 All targets in OG5_126894
Candida albicans ADE5,7 bifunctional ligase Get druggable targets OG5_126894 All targets in OG5_126894
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase Get druggable targets OG5_126894 All targets in OG5_126894
Onchocerca volvulus Get druggable targets OG5_126894 All targets in OG5_126894
Candida albicans purine biosynthesis Get druggable targets OG5_126894 All targets in OG5_126894
Candida albicans N terminus of ADE5,7 bifunctional ligase Get druggable targets OG5_126894 All targets in OG5_126894
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLFORMYLGLYCINAMIDINE CYCLO-LIGASE PURM (AIRS) (PHOSPHORIBOSYL-AMINOIMIDAZOLE SYNTHETASE) (AIR SYNTHASE) Get druggable targets OG5_126894 All targets in OG5_126894
Mycobacterium ulcerans phosphoribosylaminoimidazole synthetase Get druggable targets OG5_126894 All targets in OG5_126894
Mycobacterium tuberculosis Probable phosphoribosylformylglycinamidine CYCLO-ligase PurM (AIRS) (phosphoribosyl-aminoimidazole synthetase) (air synthase) Get druggable targets OG5_126894 All targets in OG5_126894
Mycobacterium tuberculosis Probable phosphoribosylamine--glycine ligase PurD (GARS) (glycinamide ribonucleotide synthetase) (phosphoribosylglycinamide synt Get druggable targets OG5_126894 All targets in OG5_126894
Mycobacterium leprae PROBABLE PHOSPHORIBOSYLAMINE--GLYCINE LIGASE PURD (GARS) (GLYCINAMIDE RIBONUCLEOTIDE SYNTHETASE) (PHOSPHORIBOSYLGLYCINAMIDE SYNT Get druggable targets OG5_126894 All targets in OG5_126894
Onchocerca volvulus Get druggable targets OG5_126894 All targets in OG5_126894
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
Schistosoma mansoni P2X receptor subunit 0.0132 0.6795 0.5
Mycobacterium ulcerans phosphoribosylamine--glycine ligase 0.018 1 1
Echinococcus granulosus p2X purinoceptor 4 0.0132 0.6795 0.5
Echinococcus multilocularis p2X purinoceptor 4 0.0132 0.6795 0.5
Echinococcus multilocularis p2X purinoceptor 4 0.0132 0.6795 0.5
Echinococcus granulosus p2X purinoceptor 4 0.0132 0.6795 0.5
Schistosoma mansoni P2X receptor subunit 0.0132 0.6795 0.5
Onchocerca volvulus 0.004 0.0545 1
Schistosoma mansoni P2X receptor subunit 0.0132 0.6795 0.5
Mycobacterium tuberculosis Probable phosphoribosylformylglycinamidine CYCLO-ligase PurM (AIRS) (phosphoribosyl-aminoimidazole synthetase) (air synthase) 0.004 0.0545 0.5
Echinococcus multilocularis p2X purinoceptor 4 0.0132 0.6795 0.5
Schistosoma mansoni P2X receptor subunit 0.0132 0.6795 0.5
Wolbachia endosymbiont of Brugia malayi phosphoribosylamine--glycine ligase 0.018 1 1
Echinococcus granulosus p2X purinoceptor 4 0.0132 0.6795 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.14 uM Ability to inhibit glycinamide ribonucleotide transformylase (GAR-Tfase) in vitro, using hog liver with (6R)-10-formyl-FH4 as cofactor ChEMBL. 8027993
IC50 (binding) = 0.14 uM Ability to inhibit glycinamide ribonucleotide transformylase (GAR-Tfase) in vitro, using hog liver with (6R)-10-formyl-FH4 as cofactor ChEMBL. 8027993
IC50 (functional) = 0.8 uM Ability to inhibit [3H]-methotrexate transport into MOLT-4 cells in vitro ChEMBL. 8027993
IC50 (functional) = 0.8 uM Ability to inhibit [3H]-methotrexate transport into MOLT-4 cells in vitro ChEMBL. 8027993
IC50 (functional) = 4 uM Ability to inhibit growth of MCF-7 human breast adenocarcinoma in vitro ChEMBL. 8027993
IC50 (functional) = 4 uM Ability to inhibit growth of MCF-7 human breast adenocarcinoma in vitro ChEMBL. 8027993
Km (binding) = 8.6 uM Km of Hog Folyl-polyglutamate synthase relative to aminopterin ChEMBL. 8027993
Km (binding) = 8.6 uM Km of Hog Folyl-polyglutamate synthase relative to aminopterin ChEMBL. 8027993
Vmax (binding) = 99.3 % Vmax of Hog Folyl-polyglutamate synthase relative to aminopterin ChEMBL. 8027993
Vmax (binding) = 99.3 % Vmax of Hog Folyl-polyglutamate synthase relative to aminopterin ChEMBL. 8027993

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 8027993

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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