| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 20th, 2008 | 15 | Yes |
Popular Name: 5-(4-chlorophenyl)pyrimidine-2,4-diamine 5-(4-chlorophenyl)pyrimidine-2,4…
Find On: PubMed — Wikipedia — Google
CAS Number: 17039-14-4
| 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) | 2.04 | 4.97 | -5.54 | 4 | 4 | 0 | 78 | 220.663 | 1 | ↓ |
| Mid Mid (pH 6-8) | 2.04 | 5.28 | -32.61 | 5 | 4 | 1 | 79 | 221.671 | 1 | ↓ |
| Mid Mid (pH 6-8) | 2.04 | 1.62 | -29.45 | 5 | 4 | 1 | 79 | 221.671 | 1 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| PUBCHEM_PATENT_ID | EP0674627A1; WO1994014780A1 | IBM Patent Data |
| 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 | 556 | 0.58 | Binding ≤ 10μM |
| Z50425-9-O | Plasmodium Falciparum (cluster #9 Of 22), Other | Other | 2300 | 0.53 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| DRTS_PLAFK | P13922 | Dihydrofolate Reductase, Plafk | 0.74 | 0.85 | Binding ≤ 1μM |
| DRTS_PLAFK | P13922 | Dihydrofolate Reductase, Plafk | 0.74 | 0.85 | Binding ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 2300 | 0.53 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.