| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| April 11th, 2010 | 26 | Yes |
Popular Name: 6-tert-butyl-3-[3-[(2R,3S)-3-hydroxy-2-piperidyl]-2-oxo-propyl]quinazolin-4-one 6-tert-butyl-3-[3-[(2R,3S)-3-hyd…
| 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) | 1.71 | 7.33 | -50.56 | 3 | 6 | 1 | 89 | 358.462 | 5 | ↓ |
| Hi High (pH 8-9.5) | 1.71 | 6.05 | -17.25 | 2 | 6 | 0 | 84 | 357.454 | 5 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z100498-2-O | Hepatocytes (cluster #2 Of 2), Other | Other | 9800 | 0.27 | Functional ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 188 | 0.36 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z100498 | Z100498 | Hepatocytes | 9800 | 0.27 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 165 | 0.37 | Functional ≤ 10μM |
