| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| February 5th, 2009 | 37 | No |
Popular Name: Piperaquine Piperaquine
Find On: PubMed — Wikipedia — Google
CAS Numbers: 85547-56-4 , 915967-82-7
| 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) | 5.60 | 10.21 | -76.51 | 2 | 6 | 2 | 41 | 537.539 | 6 | ↓ |
| Hi High (pH 8-9.5) | 5.60 | 9.81 | -38.25 | 1 | 6 | 1 | 40 | 536.531 | 6 | ↓ |
| Mid Mid (pH 6-8) | 5.60 | 12.59 | -154.37 | 3 | 6 | 3 | 42 | 538.547 | 6 | ↓ |
| Mid Mid (pH 6-8) | 5.60 | 12.19 | -96.86 | 2 | 6 | 2 | 41 | 537.539 | 6 | ↓ |
| Lo Low (pH 4.5-6) | 5.60 | 17.33 | -264.25 | 4 | 6 | 4 | 44 | 539.555 | 6 | ↓ |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z102013-2-O | Plasmodium Malariae (cluster #2 Of 2), Other | Other | 38 | 0.28 | Functional ≤ 10μM |
| Z102015-1-O | Plasmodium Vivax (cluster #1 Of 1), Other | Other | 31 | 0.28 | Functional ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 98 | 0.27 | Functional ≤ 10μM |
| Z50426-9-O | Plasmodium Falciparum (isolate K1 / Thailand) (cluster #9 Of 9), Other | Other | 82 | 0.27 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| Z50425 | Z50425 | Plasmodium Falciparum | 1.6 | 0.33 | Functional ≤ 10μM |
| Z50426 | Z50426 | Plasmodium Falciparum (isolate K1 / Thailand) | 11 | 0.30 | Functional ≤ 10μM |
| Z102013 | Z102013 | Plasmodium Malariae | 29 | 0.29 | Functional ≤ 10μM |
| Z102015 | Z102015 | Plasmodium Vivax | 13.2 | 0.30 | Functional ≤ 10μM |
No pre-computed analogs available. Try a structural similarity search.