| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 26th, 2005 | 27 | Yes |
Popular Name: Trimetrexate Trimetrexate
Find On: PubMed — Wikipedia — Google
CAS Numbers: 52128-35-5 , 82952-64-5
2,4-Diamino-5-methyl-6-((3,4,5-trimethoxyanilino)methyl)quinazoline
2,4-Quinazolinediamine, 5-methyl-6-(((3,4,5-trimethoxyphenyl)amino)methyl)-
2,4-Quinazolinediamine, 5-methyl-6-[[(3,4,5-trimethoxyphenyl)amino]methyl]-
5-Methyl-6-(((3,4,5-trimethoxyphenyl)amino)methyl)-2,4-quinazolinediamine
5-methyl-6-({[3,4,5-tris(methyloxy)phenyl]amino}methyl)quinazoline-2,4-diamine
5-methyl-6-[(3,4,5-trimethoxyanilino)methyl]quinazoline-2,4-diamine
52128-35-5; C11154; Trimetrexate
6-[((3,4,5-Trimethoxyphenyl)amino)methyl]-5-methyl-2,4-quinazolinediamine
82952-64-5; D06239; Neutrexin (TN); Trimetrexate glucuronate (USAN)
TMQ;TMX;Trimetrexato [INN-Spanish];Trimetrexatum [INN-Latin]
| Type pH range | xlogP | Des A‑Pol Apolar desolvation (kcal/mol) | Des Pol Polar desolvation (kcal/mol) | H Don H-bond donors | H Acc H-bond acceptors | Chg Net charge | tPSA (Ų) | MWT Molecular weight (g/mol) | RB Rotatable bonds | DL |
|---|---|---|---|---|---|---|---|---|---|---|
| Ref Reference (pH 7) | 2.19 | 5.85 | -37.21 | 6 | 8 | 1 | 119 | 370.433 | 6 | ↓ |
| Hi High (pH 8-9.5) | 2.19 | 5.38 | -15.09 | 5 | 8 | 0 | 118 | 369.425 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 3.09e-02 g/l | DrugBank-approved |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DYR-1-B | Dihydrofolate Reductase (cluster #1 Of 4), Bacterial | Bacteria | 7 | 0.42 | Binding ≤ 10μM |
| O30463-1-B | Dihydrofolate Reductase (cluster #1 Of 1), Bacterial | Bacteria | 1500 | 0.30 | Binding ≤ 10μM |
| DRTS-1-E | Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 7 | 0.42 | Binding ≤ 10μM |
| DYR-1-E | Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 8 | 0.42 | Binding ≤ 10μM |
| DYR-1-F | Dihydrofolate Reductase (cluster #1 Of 1), Fungal | Fungi | 2 | 0.45 | Binding ≤ 10μM |
| Z50362-1-O | Lactobacillus Casei (cluster #1 Of 1), Other | Other | 27 | 0.39 | Functional ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 45 | 0.38 | Functional ≤ 10μM |
| Z50472-1-O | Toxoplasma Gondii (cluster #1 Of 4), Other | Other | 20 | 0.40 | Functional ≤ 10μM |
| Z50587-1-O | Homo Sapiens (cluster #1 Of 9), Other | Other | 770 | 0.32 | Functional ≤ 10μM |
| Z80152-1-O | HCT-8 (Ileocecal Adenocarcinoma) (cluster #1 Of 2), Other | Other | 2 | 0.45 | Functional ≤ 10μM |
| Z80362-1-O | P388 (Lymphoma Cells) (cluster #1 Of 8), Other | Other | 3 | 0.44 | Functional ≤ 10μM |
| Z80409-1-O | R2 (cluster #1 Of 1), Other | Other | 7 | 0.42 | Functional ≤ 10μM |
| Z80457-1-O | SCC-25 (cluster #1 Of 1), Other | Other | 8 | 0.42 | Functional ≤ 10μM |
| Z80459-1-O | SCC-7 (cluster #1 Of 1), Other | Other | 6 | 0.43 | Functional ≤ 10μM |
| Z80563-1-O | U-373 MG ( Glioblastoma Cells) (cluster #1 Of 1), Other | Other | 10 | 0.41 | Functional ≤ 10μM |
| Z80565-1-O | U-87 MG (Glioblastoma Cells) (cluster #1 Of 2), Other | Other | 11 | 0.41 | Functional ≤ 10μM |
| Z80583-1-O | Vero (Kidney Cells) (cluster #1 Of 7), Other | Other | 16 | 0.40 | Functional ≤ 10μM |
| Z80682-1-O | A549 (Lung Carcinoma Cells) (cluster #1 Of 11), Other | Other | 5 | 0.43 | Functional ≤ 10μM |
| Z80815-1-O | D54 Cell Line (cluster #1 Of 1), Other | Other | 60 | 0.37 | Functional ≤ 10μM |
| Z81115-1-O | KB (Squamous Cell Carcinoma) (cluster #1 Of 6), Other | Other | 58 | 0.38 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DRTS_TRYCR | Q27793 | Bifunctional Dihydrofolate Reductase-thymidylate Synthase, Trycr | 20.2 | 0.40 | Binding ≤ 1μM |
| DRTS_TOXGO | Q07422 | Dihydrofolate Reductase, Toxgo | 10 | 0.41 | Binding ≤ 1μM |
| DYR_CANAX | P22906 | Dihydrofolate Reductase, Canax | 1.9 | 0.45 | Binding ≤ 1μM |
| DYR_PNECA | P16184 | Dihydrofolate Reductase, Pneca | 0.71 | 0.47 | Binding ≤ 1μM |
| DYR_ECOLI | P0ABQ4 | Dihydrofolate Reductase, Ecoli | 10 | 0.41 | Binding ≤ 1μM |
| DYR_YEAST | P07807 | Dihydrofolate Reductase, Yeast | 42 | 0.38 | Binding ≤ 1μM |
| DYR_MOUSE | P00375 | Dihydrofolate Reductase, Mouse | 0.1 | 0.52 | Binding ≤ 1μM |
| DYR_HUMAN | P00374 | Dihydrofolate Reductase, Human | 1.4 | 0.46 | Binding ≤ 1μM |
| O30463_MYCAV | O30463 | Dihydrofolate Reductase, Mycav | 1.5 | 0.46 | Binding ≤ 1μM |
| DYR_RAT | Q920D2 | Dihydrofolate Reductase, Rat | 3 | 0.44 | Binding ≤ 1μM |
| DRTS_TRYCR | Q27793 | Bifunctional Dihydrofolate Reductase-thymidylate Synthase, Trycr | 20.2 | 0.40 | Binding ≤ 10μM |
| DRTS_TOXGO | Q07422 | Dihydrofolate Reductase, Toxgo | 10 | 0.41 | Binding ≤ 10μM |
| DYR_CANAX | P22906 | Dihydrofolate Reductase, Canax | 1.9 | 0.45 | Binding ≤ 10μM |
| DYR_PNECA | P16184 | Dihydrofolate Reductase, Pneca | 0.71 | 0.47 | Binding ≤ 10μM |
| DYR_ECOLI | P0ABQ4 | Dihydrofolate Reductase, Ecoli | 10 | 0.41 | Binding ≤ 10μM |
| DYR_YEAST | P07807 | Dihydrofolate Reductase, Yeast | 42 | 0.38 | Binding ≤ 10μM |
| DYR_MOUSE | P00375 | Dihydrofolate Reductase, Mouse | 0.1 | 0.52 | Binding ≤ 10μM |
| DYR_HUMAN | P00374 | Dihydrofolate Reductase, Human | 1.4 | 0.46 | Binding ≤ 10μM |
| O30463_MYCAV | O30463 | Dihydrofolate Reductase, Mycav | 1.5 | 0.46 | Binding ≤ 10μM |
| DYR_RAT | Q920D2 | Dihydrofolate Reductase, Rat | 3 | 0.44 | Binding ≤ 10μM |
| Z80682 | Z80682 | A549 (Lung Carcinoma Cells) | 5.3 | 0.43 | Functional ≤ 10μM |
| Z80815 | Z80815 | D54 Cell Line | 60 | 0.37 | Functional ≤ 10μM |
| Z80152 | Z80152 | HCT-8 (Ileocecal Adenocarcinoma) | 1.8 | 0.45 | Functional ≤ 10μM |
| Z50587 | Z50587 | Homo Sapiens | 750 | 0.32 | Functional ≤ 10μM |
| Z81115 | Z81115 | KB (Squamous Cell Carcinoma) | 155 | 0.35 | Functional ≤ 10μM |
| Z50362 | Z50362 | Lactobacillus Casei | 27 | 0.39 | Functional ≤ 10μM |
| Z80362 | Z80362 | P388 (Lymphoma Cells) | 2.7 | 0.44 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 20.91 | 0.40 | Functional ≤ 10μM |
| Z80409 | Z80409 | R2 | 6.7 | 0.42 | Functional ≤ 10μM |
| Z80457 | Z80457 | SCC-25 | 8 | 0.42 | Functional ≤ 10μM |
| Z80459 | Z80459 | SCC-7 | 6.3 | 0.43 | Functional ≤ 10μM |
| Z50472 | Z50472 | Toxoplasma Gondii | 20 | 0.40 | Functional ≤ 10μM |
| Z80563 | Z80563 | U-373 MG ( Glioblastoma Cells) | 9.6 | 0.42 | Functional ≤ 10μM |
| Z80565 | Z80565 | U-87 MG (Glioblastoma Cells) | 11 | 0.41 | Functional ≤ 10μM |
| Z80583 | Z80583 | Vero (Kidney Cells) | 16 | 0.40 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| E2F mediated regulation of DNA replication | |
| G1/S-Specific Transcription | |
| Metabolism of folate and pterines | |
| Tetrahydrobiopterin (BH4) synthesis, recycling, salvage and regulation |
No pre-computed analogs available. Try a structural similarity search.