| In ZINC since | Heavy atoms | Benign functionality |
|---|---|---|
| May 8th, 2009 | 25 | Yes |
Popular Name: Amodiaquine Amodiaquine
Find On: PubMed — Wikipedia — Google
CAS Numbers: 6398-98-7 , 69-44-3 , 86-42-0 , [69-44-3] , [86-42-0]
4-((7-Chloro-4-quinolinyl)amino)-2-((diethylamino)methyl)phenol
4-((7-Chloro-4-quinolyl)amino)-alpha-(diethylamino)-o-cresol
4-((7-Chloroquinolin-4-yl)amino)-2-((diethylamino)methyl)phenol dihydrochloride
4-((7-Chloroquinolin-4-yl)amino)-2-((diethylamino)methyl)phenol dihydrochloride dihydrate
4-(7-Chloro-quinolin-4-ylamino)-2-diethylaminomethyl-phenol
4-[(7-Chloro-4-quinolinyl)amino]-2-[(diethylamino)methyl]phenol
4-[(7-Chloro-4-quinolinyl)amino]-2-[(diethylamino)methyl]phenol dihydrochloride
4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol
4-[(7-chloroquinolin-4-yl)amino]-2-(diethylaminomethyl)phenol dihydrate dihydrochloride
4-[(7-CHLOROQUINOLIN-4-YL)AMINO]-2-[(DIETHYLAMINO)METHYL]PHENOL
5-22-10-00283 (Beilstein Handbook Reference)
6398-98-7; Amodiaquin dihydrochloride dihydrate; Prestwick_677
6398-98-7; Amodiaquine hydrochloride (USP); Camoquin hydrochloride (TN); D02466
7-Chloro-4-(3-diethylaminomethyl-4-hydroxyanilino)
7-Chloro-4-(3-diethylaminomethyl-4-hydroxyanilino)quinoline
7-Chloro-4-(3-diethylaminomethyl-4-hydroxyphenylamino)quinoline
86-42-0; Amodiaquine (USAN/INN); D02922
Amodiaquin (dihydrochloride dihydrate)
Amodiaquin dihydrochloride dihydrate
Amodiaquin hydrochloride dihydrate
Amodiaquin;Amodiaquine USP24;Amodiaquine, ring-closed
amodiaquina; amodiaquine; amodiaquinum
Amodiaquine dihydrochloride dihydrate
GNF-Pf-5648; SJ000110703; TCMDC-123932
o-Cresol, 4-((7-chloro-4-quinolyl)amino)-alpha-(diethylamino)-
o-Cresol, 4-[(7-chloro-4-quinolyl)amino]-.alpha.-(diethylamino)-
o-Cresol, 4-[(7-chloro-4-quinolyl)amino]-.alpha.-(diethylamino)- (6CI,7CI,8CI)
Phenol, 4-((7-chloro-4-quinolinyl)amino)-2-((diethylamino)methyl)-
Phenol, 4-[(7-chloro-4-quinolinyl)amino]-2-[(diethylamino)methyl]-
Quinoline, 7-chloro-4-[[3-[(diethylamino)methyl]-4-hydroxyphenyl]amino]-
Quinoline, 7-chloro-4-[[3-[(diethylamino)methyl]-4-hydroxyphenyl]amino]-|
| 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) | 5.29 | 8.56 | -80.64 | 4 | 4 | 2 | 51 | 357.885 | 6 | ↓ |
| Note Type | Comments | Provided By |
|---|---|---|
| Molecular_Solubility | 4.87 | Bitter DB |
| mechanism | . | ZereneX Building Blocks |
| ALOGPS_SOLUBILITY | 8.80e-03 g/l | DrugBank-approved |
| mechanism | acts on the erythrocytic stages of the parasite | IBScreen Bioactives |
| biological_use | Antimalarial drug | IBScreen Bioactives IBScreen Bioactives |
| Indications | antimalerial | KeyOrganics Bioactives |
| Patent Database Links | EP1649857; EP1772767; EP1815846; EP1829527; EP1829528; EP1891958; GB2321455; US2001006962; US2002107266; US2003153544; US2004063677; US2008233606; WO2006016903; WO2007098047 | ChEBI |
| biological_use | Protozoacide | IBScreen Bioactives |
| mechanism | Rapidly-acting blood schizonticide | IBScreen Bioactives IBScreen Bioactives |
| mechanism | Some gametocytocidal activity | IBScreen Bioactives |
| Purity | USP24 | APIChem |
| Code | Description | Organism Class | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KCNH2-1-E | HERG (cluster #1 Of 5), Eukaryotic | Eukaryotes | 2400 | 0.31 | Binding ≤ 10μM |
| CP2C8-1-E | Cytochrome P450 2C8 (cluster #1 Of 2), Eukaryotic | Eukaryotes | 2700 | 0.31 | ADME/T ≤ 10μM |
| CP2D6-2-E | Cytochrome P450 2D6 (cluster #2 Of 3), Eukaryotic | Eukaryotes | 6100 | 0.29 | ADME/T ≤ 10μM |
| Z102013-2-O | Plasmodium Malariae (cluster #2 Of 2), Other | Other | 22 | 0.43 | Functional ≤ 10μM |
| Z102015-1-O | Plasmodium Vivax (cluster #1 Of 1), Other | Other | 9 | 0.45 | Functional ≤ 10μM |
| Z50425-3-O | Plasmodium Falciparum (cluster #3 Of 22), Other | Other | 10 | 0.45 | Functional ≤ 10μM |
| Z50426-1-O | Plasmodium Falciparum (isolate K1 / Thailand) (cluster #1 Of 9), Other | Other | 9 | 0.45 | Functional ≤ 10μM |
| Z50457-2-O | Leishmania Amazonensis (cluster #2 Of 3), Other | Other | 950 | 0.34 | Functional ≤ 10μM |
| Z50459-8-O | Leishmania Donovani (cluster #8 Of 8), Other | Other | 1400 | 0.33 | Functional ≤ 10μM |
| Uniprot | Swissprot | Description | Affinity (nM) | LE (kcal/mol/atom) | Type |
|---|---|---|---|---|---|
| KCNH2_HUMAN | Q12809 | HERG, Human | 2400 | 0.31 | Binding ≤ 10μM |
| Z50457 | Z50457 | Leishmania Amazonensis | 950 | 0.34 | Functional ≤ 10μM |
| Z50459 | Z50459 | Leishmania Donovani | 1400 | 0.33 | Functional ≤ 10μM |
| Z50425 | Z50425 | Plasmodium Falciparum | 4.7 | 0.47 | Functional ≤ 10μM |
| Z50426 | Z50426 | Plasmodium Falciparum (isolate K1 / Thailand) | 14.5 | 0.44 | Functional ≤ 10μM |
| Z102013 | Z102013 | Plasmodium Malariae | 19.1 | 0.43 | Functional ≤ 10μM |
| Z102015 | Z102015 | Plasmodium Vivax | 10 | 0.45 | Functional ≤ 10μM |
| CP2C8_HUMAN | P10632 | Cytochrome P450 2C8, Human | 2700 | 0.31 | ADME/T ≤ 10μM |
| CP2D6_HUMAN | P10635 | Cytochrome P450 2D6, Human | 6100 | 0.29 | ADME/T ≤ 10μM |
| Description | Species |
|---|---|
| CYP2E1 reactions | |
| Fatty acids | |
| Miscellaneous substrates | |
| Synthesis of (16-20)-hydroxyeicosatetraenoic acids (HETE) | |
| Synthesis of epoxy (EET) and dihydroxyeicosatrienoic acids (DHET) | |
| Voltage gated Potassium channels | |
| Xenobiotics |
No pre-computed analogs available. Try a structural similarity search.