| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| September 11th, 2008 | 16 | Yes |
Popular Name: 6,6-dimethyl-1-phenyl-1,6-dihydro-1,3,5-triazine-2,4-diamine hydrochloride 6,6-dimethyl-1-phenyl-1,6-dihydr…
Find On: PubMed — Wikipedia — Google
CAS Numbers: 063979-37-3 , 1931-17-5 , 63979-37-3
| 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) | 0.22 | 6.54 | -23.07 | 5 | 5 | 1 | 82 | 218.284 | 1 | ↓ |
| Mid Mid (pH 6-8) | 0.35 | 6.76 | -32.2 | 5 | 5 | 1 | 79 | 218.284 | 1 | ↓ |
| Mid Mid (pH 6-8) | 0.48 | 6.19 | -5.13 | 4 | 5 | 0 | 75 | 217.276 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| MP | 227 - 229 | Enamine Building Blocks |
| MP | 227...229 | Enamine Building Blocks |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DRTS-3-E | Bifunctional Dihydrofolate Reductase-thymidylate Synthase (cluster #3 Of 3), Eukaryotic | Eukaryotes | 20 | 0.67 | Binding ≤ 10μM |
| Z50425-7-O | Plasmodium Falciparum (cluster #7 Of 22), Other | Other | 546 | 0.55 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DRTS_PLAFK | P13922 | Dihydrofolate Reductase, Plafk | 140 | 0.60 | Binding ≤ 1μM |
| DRTS_PLAFK | P13922 | Dihydrofolate Reductase, Plafk | 1375 | 0.51 | Binding ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 445 | 0.56 | Functional ≤ 10μM |
