| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| March 10th, 2009 | 26 | No |
Popular Name: (1S)-1-[3,5-bis(trifluoromethyl)phenyl]-3,6,9,12-tetrazacyclododecane (1S)-1-[3,5-bis(trifluoromethyl)…
| 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) | 1.56 | 3.33 | -124.14 | 6 | 4 | 2 | 57 | 386.384 | 3 | ↓ |
| Hi High (pH 8-9.5) | 1.56 | 1.91 | -53.12 | 5 | 4 | 1 | 53 | 385.376 | 3 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50418-5-O | Trypanosoma Brucei (cluster #5 Of 6), Other | Other | 6800 | 0.28 | Functional ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 4800 | 0.29 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50425 | Z50425 | Plasmodium Falciparum | 4800 | 0.29 | Functional ≤ 10μM |
| Z50418 | Z50418 | Trypanosoma Brucei | 6800 | 0.28 | Functional ≤ 10μM |
