IUPAC name
3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propan-1-ol
SMILES
CCCCN(CCCC)CCC(O)C1=C2C=CC(=CC2=C2C=C(Cl)C=C(Cl)C2=C1)C(F)(F)F
Compound class
Antimalarials; Antiprotozoal Agents; Antiparasitic Products, Insecticides and Repellents; Cytochrome P-450 CYP2C8 Inhibitors; Cytochrome P-450 CYP2C8 Inducers; CYP2D6 Inducers; CYP2D6 Inducers (strong); CYP3A4 Inhibitors;
Therapeutic area
For treatment of Severe malaria.
Common name
Halofantrine
IUPAC name
3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propan-1-ol
SMILES
CCCCN(CCCC)CCC(O)C1=C2C=CC(=CC2=C2C=C(Cl)C=C(Cl)C2=C1)C(F)(F)F
INCHI
InChI=1S/C26H30Cl2F3NO/c1-3-5-10-32(11-6-4-2)12-9-25(33)23-16-22-21(14-18(27)15-24(22)28)20-13-17(26(29,30)31)7-8-19(20)23/h7-8,13-16,25,33H,3-6,9-12H2,1-2H3
FORMULA
C26H30Cl2F3NO
Common name
Halofantrine
IUPAC name
3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propan-1-ol
Molecular weight
500.424
clogP
8.779
clogS
-9.602
HBond Acceptor
2
HBond Donor
1
Total Polar Surface Area
23.47
Number of Rings
3
Rotatable Bond
11
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00018 | propan-1-ol |
|
C(O)CC | 0.0330 |
| FDBF00030 | butan-1-amine |
|
C(CCN)C | 0.0106 |
| FDBF00066 | N-methylmethanamine |
|
N(C)C | 0.0914 |
| FDBF00067 | butane |
|
CCCC | 0.0680 |
| FDBF00068 | N-methylethanamine |
|
N(CC)C | 0.0429 |
| FDBF00070 | N-ethylethanamine |
|
N(CC)CC | 0.0240 |
| FDBF00072 | N-methylbutan-1-amine |
|
N(CCCC)C | 0.0034 |
| FDBF00696 | N,N-diethylethanamine |
|
C(C)N(CC)CC | 0.0079 |
| FDBF02765 | 3-(dimethylamino)propan-1-ol |
|
C(CO)CN(C)C | 0.0014 |
