| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| June 26th, 2008 | 35 | Yes |
Popular Name: Lumefantrine Lumefantrine
Find On: PubMed — Wikipedia — Google
CAS Numbers: 204133-10-8 , 82186-77-4 , [82186-77-4]
(Z)-2-(Dibutylamino)-1-(2,7-dichloro-9-(4-chlorobenzylidene)-9H-fluoren-4-yl)ethanol
2-(Dibutylamino)-1-(2,7-dichloro-9-(4-chlorobenzylidene)-9H-fluoren-4-yl)ethanol
2-(Dibutylamino)-1-[(9Z)-2,7-dichloro-9-(4-chlorobenzylidene)-9H-fluoren-4-yl]ethanol
2-(dibutylamino)-1-{2,7-dichloro-9-[(4-chlorophenyl)methylidene]-9H-fluoren-4-yl}ethan-1-ol
2-Dibutylamino-1-{2,7-dichloro-9-[1-(4-chloro-phenyl)-meth-(Z)-ylidene]-9H-fluoren-4-yl}-ethanol
82186-77-4; D03821; Lumefantrine (USAN/INN)
| 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) | 8.93 | 17.63 | -43.36 | 2 | 2 | 1 | 25 | 529.959 | 10 | ↓ |
| Ref Reference (pH 7) | 8.93 | 17.63 | -43.45 | 2 | 2 | 1 | 25 | 529.959 | 10 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| ALOGPS_SOLUBILITY | 3.09e-05 g/l | DrugBank-approved |
| purity | 9.500000000000000e+001 | Enamine Building Blocks Enamine Building Blocks |
| Purity | 95+% | Matrix Scientific |
| Indications | antimalarial | KeyOrganics Bioactives |
| biological_use | Antimalarial agent | IBScreen Bioactives |
| Warnings | IRRITANT | Matrix Scientific |
| PUBCHEM_PATENT_ID | WO1999067197A1 | IBM Patent Data |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KCNH2-1-E | HERG (cluster #1 Of 5), Eukaryotic | Eukaryotes | 8128 | 0.20 | Binding ≤ 10μM |
| Z102015-1-O | Plasmodium Vivax (cluster #1 Of 1), Other | Other | 38 | 0.30 | Functional ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 99 | 0.28 | Functional ≤ 10μM |
| Z50426-1-O | Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other | Other | 0 | 0.00 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KCNH2_HUMAN | Q12809 | HERG, Human | 8100 | 0.20 | Binding ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 0.19 | 0.39 | Functional ≤ 10μM |
| Z50426 | Z50426 | Plasmodium Falciparum (isolate K1 / Thailand) | 0.31 | 0.38 | Functional ≤ 10μM |
| Z102015 | Z102015 | Plasmodium Vivax | 14.6 | 0.31 | Functional ≤ 10μM |
| Description | Species |
|---|---|
| Voltage gated Potassium channels |
No pre-computed analogs available. Try a structural similarity search.