Detailed information for compound 585345
Basic information
Technical information
- TDR Targets ID: 585345
- Name: 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]q uinazoline-2,4-diamine; 2,3,4,5-tetrahydroxy- 6-oxo-hexanoic acid
- MW: 563.557 | Formula: C25H33N5O10
-
H donors: 8
H acceptors: 9
LogP: -0.58
Rotable bonds: 11
Rule of 5 violations (Lipinski): 3 - SMILES: O=CC(C(C(C(C(=O)O)O)O)O)O.COc1cc(NCc2ccc3c(c2C)c(N)nc(n3)N)cc(c1OC)OC
- InChi: 1S/C19H23N5O3.C6H10O7/c1-10-11(5-6-13-16(10)18(20)24-19(21)23-13)9-22-12-7-14(25-2)17(27-4)15(8-12)26-3;7-1-2(8)3(9)4(10)5(11)6(12)13/h5-8,22H,9H2,1-4H3,(H4,20,21,23,24);1-5,8-11H,(H,12,13)
- InChiKey: ZCJXQWYMBJYJNB-UHFFFAOYSA-N
Network
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Synonyms
- 5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine; 2,3,4,5-tetrahydroxy-6-oxohexanoic acid
- 5-methyl-6-[[(3,4,5-trimethoxyphenyl)amino]methyl]quinazoline-2,4-diamine; 2,3,4,5-tetrahydroxy-6-oxo-hexanoic acid
- (2,4-diamino-5-methyl-quinazolin-6-yl)methyl-(3,4,5-trimethoxyphenyl)amine; 2,3,4,5-tetrahydroxy-6-keto-hexanoic acid
- trimetrexate glucuronate
- Trimetrexate
- 5-methyl-6-[[(3,4,5-trimethoxyphenyl)amino]methyl]quinazoline-2,4-diamine; 2,3,4,5-tetrahydroxy-6-oxohexanoic acid
- NCI60_003150
- Neuro_000185
- 2,4-Quinazolinediamine, 5-methyl-6-[[(3,4,5-trimethoxyphenyl)amino]methyl]-,mono-D-glucuronate
- D-Glucuronic acid, compd. with 5-methyl-6-[[(3,4,5-trimethoxyphenyl)amino]methyl]-2,4-quinazolinediamine (1:1)
- NSC352122
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Trypanosoma cruzi | dihydrofolate reductase-thymidylate synthase | Curated by TDR Targets | No references |
Predicted pathogen targets for this compound
By orthology
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 |
|---|---|---|---|---|
| Plasmodium vivax | bifunctional dihydrofolate reductase-thymidylate synthase, putative | 0.0183 | 0.7147 | 1 |
| Trichomonas vaginalis | phosphofructokinase, putative | 0.0062 | 0.0039 | 0.0039 |
| Mycobacterium ulcerans | 6-phosphofructokinase | 0.0231 | 1 | 1 |
| Trypanosoma cruzi | ATP-dependent 6-phosphofructokinase, glycosomal | 0.0231 | 1 | 1 |
| Entamoeba histolytica | phosphofructokinase, putative | 0.0231 | 1 | 1 |
| Plasmodium falciparum | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0183 | 0.7147 | 1 |
| Loa Loa (eye worm) | 6-phosphofructokinase | 0.0231 | 1 | 1 |
| Brugia malayi | 6-phosphofructokinase | 0.0231 | 1 | 1 |
| Schistosoma mansoni | 6-phosphofructokinase | 0.0231 | 1 | 1 |
| Entamoeba histolytica | phosphofructokinase, putative | 0.0231 | 1 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.0186 | 0.7322 | 0.5522 |
| Trichomonas vaginalis | phosphofructokinase, putative | 0.0062 | 0.0039 | 0.0039 |
| Toxoplasma gondii | bifunctional dihydrofolate reductase-thymidylate synthase | 0.0183 | 0.7147 | 1 |
| Trichomonas vaginalis | phosphofructokinase, putative | 0.0231 | 1 | 1 |
| Trichomonas vaginalis | phosphofructokinase, putative | 0.0062 | 0.0039 | 0.0039 |
| Onchocerca volvulus | 0.013 | 0.402 | 0.5 | |
| Chlamydia trachomatis | fructose-6-phosphate phosphotransferase | 0.0062 | 0.0039 | 0.5 |
| Treponema pallidum | diphosphate--fructose-6-phosphate 1-phosphotransferase | 0.0231 | 1 | 1 |
| Trichomonas vaginalis | 6-phosphofructokinase, putative | 0.0062 | 0.0039 | 0.0039 |
| Mycobacterium tuberculosis | Probable thymidylate synthase ThyA (ts) (TSASE) | 0.013 | 0.402 | 0.402 |
| Echinococcus granulosus | 6 phosphofructokinase | 0.0231 | 1 | 1 |
| Loa Loa (eye worm) | phosphofructokinase | 0.0231 | 1 | 1 |
| Trypanosoma cruzi | dihydrofolate reductase-thymidylate synthase | 0.0183 | 0.7147 | 0.7147 |
| Echinococcus multilocularis | geminin | 0.0186 | 0.7322 | 0.5522 |
| Trichomonas vaginalis | phosphofructokinase, putative | 0.0231 | 1 | 1 |
| Brugia malayi | 6-phosphofructokinase | 0.0231 | 1 | 1 |
| Schistosoma mansoni | 6-phosphofructokinase | 0.0231 | 1 | 1 |
| Trichomonas vaginalis | phosphofructokinase, putative | 0.0231 | 1 | 1 |
| Giardia lamblia | Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit | 0.0062 | 0.0039 | 0.5 |
| Trypanosoma brucei | ATP-dependent 6-phosphofructokinase, glycosomal | 0.0231 | 1 | 1 |
| Trichomonas vaginalis | phosphofructokinase, putative | 0.0062 | 0.0039 | 0.0039 |
| Loa Loa (eye worm) | 6-phosphofructokinase | 0.0231 | 1 | 1 |
| Mycobacterium leprae | PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) | 0.0231 | 1 | 1 |
| Brugia malayi | thymidylate synthase | 0.013 | 0.402 | 0.402 |
| Leishmania major | ATP-dependent phosphofructokinase | 0.0231 | 1 | 1 |
| Echinococcus granulosus | geminin | 0.0186 | 0.7322 | 0.5522 |
| Trichomonas vaginalis | phosphofructokinase, putative | 0.0062 | 0.0039 | 0.0039 |
| Echinococcus multilocularis | 6 phosphofructokinase | 0.0231 | 1 | 1 |
| Chlamydia trachomatis | fructose-6-phosphate phosphotransferase | 0.0062 | 0.0039 | 0.5 |
| Trichomonas vaginalis | phosphofructokinase, putative | 0.0231 | 1 | 1 |
| Mycobacterium tuberculosis | Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) | 0.0231 | 1 | 1 |
| Entamoeba histolytica | phosphofructokinase, putative | 0.0231 | 1 | 1 |
| Trichomonas vaginalis | phosphofructokinase, putative | 0.0062 | 0.0039 | 0.0039 |
| Schistosoma mansoni | hypothetical protein | 0.0186 | 0.7322 | 0.5522 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| GI50 (functional) | -9.698 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MDA-N Breast cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -9.404 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -8.992 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the DU-145 Prostate cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -7.602 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the P388 Leukemia cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -7.57 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -7.501 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -7.366 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -7.344 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -6.125 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
| GI50 (functional) | -5.977 | PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) | ChEMBL. | No reference |
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:
| Affected Entity | Phenotypic quality | Occurs in | Occurs at | Evidence | Observed in | Targets |
|---|---|---|---|---|---|---|
| catalytic activity (GO:0003824) | decreased (PATO:0000468) | inferred from enzyme inhibition (ECO:0000184) | Trypanosoma cruzi | 35605 | ||
| Annotator: | millerja@u.washington.edu | Comment: | References: | 16048931 | ||
| growth (GO:0040007) | lethal (sensu genetics) (PATO:0000718) | amastigote (BTO:0000062) | inferred from in vitro culture assay (ECO:0000182) | Trypanosoma cruzi | 35605 | |
| Annotator: | millerja@u.washington.edu | Comment: | References: | 16048931 | ||
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.
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.
Bibliographic References
2 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.