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 |
|---|---|---|---|---|
| FDBF00007 | propane |
|
C(C)C | 0.2412 |
| FDBF00040 | ethanamine |
|
CCN | 0.0677 |
| FDBF00041 | ethanol |
|
CCO | 0.1474 |
| FDBF00064 | N,N-dimethylmethanamine |
|
N(C)(C)C | 0.0371 |
| FDBF00177 | fluoroform |
|
FC(F)F | 0.0704 |
| FDBF00289 | N,N-dimethylethanamine |
|
C(C)N(C)C | 0.0299 |
| FDBF00294 | N-ethyl-N-methyl-ethanamine |
|
C(C)N(CC)C | 0.0134 |
| FDBF00634 | 3-(methylamino)propan-1-ol |
|
C(CO)CNC | 0.0021 |
| FDBF02115 | N,N-dimethylbutan-1-amine |
|
CCCCN(C)C | 0.0014 |
