| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| July 28th, 2010 | 34 | Yes |
Popular Name: (6S,9S)-4-phenethyl-6,9-diphenyl-1-pyrrolidin-1-yl-4-azabicyclo[3.2.2]nonane (6S,9S)-4-phenethyl-6,9-diphenyl…
| 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) | 7.29 | 14.69 | -43.2 | 1 | 2 | 1 | 8 | 451.678 | 6 | ↓ |
| Mid Mid (pH 6-8) | 7.29 | 17.81 | -117.68 | 2 | 2 | 2 | 9 | 452.686 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50426-1-O | Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other | Other | 960 | 0.25 | Functional ≤ 10μM |
| Z50725-1-O | Trypanosoma Brucei Rhodesiense (cluster #1 Of 7), Other | Other | 930 | 0.25 | Functional ≤ 10μM |
| Z81135-3-O | L6 (Skeletal Muscle Myoblast Cells) (cluster #3 Of 6), Other | Other | 3690 | 0.22 | ADME/T ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50426 | Z50426 | Plasmodium Falciparum (isolate K1 / Thailand) | 960 | 0.25 | Functional ≤ 10μM |
| Z50725 | Z50725 | Trypanosoma Brucei Rhodesiense | 930 | 0.25 | Functional ≤ 10μM |
| Z81135 | Z81135 | L6 (Skeletal Muscle Myoblast Cells) | 3690 | 0.22 | ADME/T ≤ 10μM |
