| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| August 29th, 2009 | 26 | Yes |
Popular Name: 3-[3-[(2R,3S)-3-hydroxy-2-piperidyl]-2-oxo-propyl]-6-(trifluoromethyl)quinazolin-4-one 3-[3-[(2R,3S)-3-hydroxy-2-piperi…
| 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) | 0.89 | 6 | -53.06 | 3 | 6 | 1 | 89 | 370.351 | 5 | ↓ |
| Hi High (pH 8-9.5) | 0.89 | 4.72 | -17.39 | 2 | 6 | 0 | 84 | 369.343 | 5 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| PUBCHEM_PATENT_ID | US4762838; US4849518; US4920224 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 16 | 0.42 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50425 | Z50425 | Plasmodium Falciparum | 14 | 0.42 | Functional ≤ 10μM |
