| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| October 1st, 2009 | 27 | Yes |
Popular Name: N-[3-[(4S)-2-amino-4-cyclohexyl-1-methyl-5-oxo-imidazol-4-yl]phenyl]-3-methoxy-propanamide N-[3-[(4S)-2-amino-4-cyclohexyl-…
| 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) | 2.33 | 7.83 | -45.21 | 4 | 7 | 1 | 96 | 373.477 | 6 | ↓ |
| Hi High (pH 8-9.5) | 2.33 | 7.85 | -9.79 | 3 | 7 | 0 | 95 | 372.469 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| BACE1-1-E | Beta-secretase 1 (cluster #1 Of 4), Eukaryotic | Eukaryotes | 7860 | 0.26 | Binding ≤ 10μM |
| BACE2-1-E | Beta Secretase 2 (cluster #1 Of 1), Eukaryotic | Eukaryotes | 1850 | 0.30 | Binding ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| BACE2_HUMAN | Q9Y5Z0 | Beta Secretase 2, Human | 1850 | 0.30 | Binding ≤ 10μM |
| BACE1_HUMAN | P56817 | Beta-secretase 1, Human | 7860 | 0.26 | Binding ≤ 10μM |
