| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 23rd, 2004 | 17 | Yes |
Popular Name: Pyrimethamine Pyrimethamine
2,4-Diamino-5-(p-chlorophenyl)-6-ethylpyrimidine
5-(4-Chlorophenyl)-6-ethyl-2,4-pyrimidinediamine
5-(4-Chlorophenyl)-6-ethylpyrimidine-2,4-diamine
58-14-0; C07391; Pyrimethamine
58-14-0; CPD000058714; Pyrimethamine; SAM002554921
58-14-0; D00488; Daraprim (TN); Pyrimethamine (JAN/USP/INN)
58-14-0; Prestwick_504; Pyrimethamine
CPD000058714; Pyrimethamine; SAM002554921
GNF-Pf-5586; TCMDC-123831; TCMDC-125860
| 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) | 2.84 | 6.53 | -28.58 | 5 | 4 | 1 | 79 | 249.725 | 2 | ↓ |
| Mid Mid (pH 6-8) | 2.84 | 6.08 | -5.33 | 4 | 4 | 0 | 78 | 248.717 | 2 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 1.79e-01 g/l | DrugBank-approved |
| Purity | 95% | Fluorochem |
| Purity | 97% | APIChem |
| Therapy | antimalarial | SMDC Pharmakon |
| Indications | antimalerial | KeyOrganics Bioactives |
| UniProt Database Links | DRTS_PLAFK; DRTS_PLAVI | ChEBI |
| PUBCHEM_SUBSTANCE_COMMENT | NCC_SAMPLE_SUPPLIER : LightBiologicals; NCC_SUPPLIER_STRUCTURE_ID : P-4000; NCC_SUPPLIER_SAMPLE_COMMENTS : OFF-WHITE POWDER | NIH Clinical Collection via PubChem |
| Target | NULL | Selleck Chemicals |
| PUBCHEM_SUBSTANCE_COMMENT | SAMPLE_SUPPLIER: LightBiologicals; SUPPLIER_STRUCTURE_ID: P-4000; SUPPLIER_COMMENTS: OFF-WHITE POWDER | NIH Clinical Collection via PubChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DRTS-1-E | Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 80 | 0.58 | Binding ≤ 10μM |
| DYR-1-E | Dihydrofolate Reductase (cluster #1 Of 3), Eukaryotic | Eukaryotes | 2300 | 0.46 | Binding ≤ 10μM |
| DRTS-1-E | Dihydrofolate Reductase (cluster #1 Of 1), Eukaryotic | Eukaryotes | 80 | 0.58 | Functional ≤ 10μM |
| DYR-1-F | Dihydrofolate Reductase (cluster #1 Of 1), Fungal | Fungi | 10 | 0.66 | Binding ≤ 10μM |
| Z50339-1-O | Pneumocystis Carinii (cluster #1 Of 2), Other | Other | 0 | 0.00 | Functional ≤ 10μM |
| Z50418-5-O | Trypanosoma Brucei (cluster #5 Of 6), Other | Other | 7000 | 0.42 | Functional ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 80 | 0.58 | Functional ≤ 10μM |
| Z50426-1-O | Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other | Other | 9900 | 0.41 | Functional ≤ 10μM |
| Z50472-1-O | Toxoplasma Gondii (cluster #1 Of 4), Other | Other | 700 | 0.51 | Functional ≤ 10μM |
| Z80186-3-O | K562 (Erythroleukemia Cells) (cluster #3 Of 3), Other | Other | 5000 | 0.44 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DRTS_TOXGO | Q07422 | Dihydrofolate Reductase, Toxgo | 390 | 0.53 | Binding ≤ 1μM |
| DYR_PNECA | P16184 | Dihydrofolate Reductase, Pneca | 9.7 | 0.66 | Binding ≤ 1μM |
| DRTS_PLAFK | P13922 | Dihydrofolate Reductase, Plafk | 0.19 | 0.80 | Binding ≤ 1μM |
| DYR_HUMAN | P00374 | Dihydrofolate Reductase, Human | 1.2 | 0.73 | Binding ≤ 1μM |
| DYR_PNECA | P16184 | Dihydrofolate Reductase, Pneca | 2800 | 0.46 | Binding ≤ 10μM |
| DRTS_PLAFK | P13922 | Dihydrofolate Reductase, Plafk | 0.19 | 0.80 | Binding ≤ 10μM |
| DYR_HUMAN | P00374 | Dihydrofolate Reductase, Human | 1.2 | 0.73 | Binding ≤ 10μM |
| DYR_RAT | Q920D2 | Dihydrofolate Reductase, Rat | 1500 | 0.48 | Binding ≤ 10μM |
| DRTS_TOXGO | Q07422 | Dihydrofolate Reductase, Toxgo | 390 | 0.53 | Binding ≤ 10μM |
| DRTS_PLAFK | P13922 | Dihydrofolate Reductase, Plafk | 80 | 0.58 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 1.2 | 0.73 | Functional ≤ 10μM |
| Z50426 | Z50426 | Plasmodium Falciparum (isolate K1 / Thailand) | 9900 | 0.41 | Functional ≤ 10μM |
| Z50339 | Z50339 | Pneumocystis Carinii | 0.1 | 0.82 | Functional ≤ 10μM |
| Z50472 | Z50472 | Toxoplasma Gondii | 0.1 | 0.82 | Functional ≤ 10μM |
| Z50418 | Z50418 | Trypanosoma Brucei | 7000 | 0.42 | Functional ≤ 10μM |
| Z80186 | Z80186 | K562 (Erythroleukemia Cells) | 5000 | 0.44 | ADME/T ≤ 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.