General Information of the Compound
Compound ID
CP0104272
Compound Name
1-[1,3-bis(chloranyl)-6-(trifluoromethyl)phenanthren-9-yl]-3-(dibutylamino)propan-1-ol;hydrochloride
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Synonyms
(+-)-Halofantrine hydrochloride
(1)-Halofantrine
1,3-Dichloro-.alpha.-[2-(dibutylamino)ethyl]-6-(trifluoromethyl)-9-phenanthrene-methanol
1,3-Dichloro-.alpha.-[2-(dibutylamino)ethyl]-6-(trifluoromethyl)-9-phenathrenemethanol
1,3-Dichloro-6-trifluoromethyl-9-(3-(dibutylamino)-1-hydroxypropyl)phenanthrene HCl
1,3-Dichloro-alpha-(2-(dibutylamino)ethyl)-6-(trifluoromethyl)-9-phenanthrenemethanol hydrochloride
1,3-Dichloro-alpha-(2-(dibutylamino)ethyl)-6-(trifluoromethyl)phenanthren-1-methanol hydrochloride
1-(1,3-Dichloro-6-trifluoromethyl-9-phenanthryl)-3-(di-n-butylamino)propanol hydrochloride
1-(1,3-dichloro-6-trifluoromethyl-9-phenanthryl)-3-di(n-butyl)aminopropanol HCl
3-(Dibutylamino)-1-(1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl)propan-1-ol hydrochloride
3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propan-1-ol
3-(dibutylamino)-1-[1,3-dichloro-6-(trifluoromethyl)phenanthren-9-yl]propan-1-ol hydrochloride
9-(3-(dibutylamino)-1-hydroxypropyl)-1,3-dichloro-6-(trifluoromethyl)phenanthrene hydrochloride
9-Phenanthrenemethanol, 1,3-dichloro-.alpha.-[2-(dibutylamino)ethyl]-6-(trifluoromethyl)-(1)
9-Phenanthrenemethanol, 1,3-dichloro-alpha-(2-(dibutylamino)ethyl)-6-(trifluoromethyl)-, hydrochloride
9-Phenanthrenemethanol, 1,3-dichloro-alpha-(2-(dibutylamino)ethyl)-6-(trifluoromethyl)-,hydrochloride
Dl-WR 171669
HALOFANTRINE HYDROCHLORIDE
Halfan
Halfan (TN)
Halofantrine
Halofantrine HCl
Halofantrine Hydrochloride [USAN]
Halofantrine [USAN]
Halofantrine hydrochloride (USAN)
Halofantrino
Halofantrino [Spanish]
SK&F-102866
WR 171,699
WR 171669
WR-171,669
WR-171669
WR-171699
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Structure
Formula
C26H30Cl2F3NO
Molecular Weight
500.432
Canonical SMILES
CCCCN(CCCC)CCC(O)c1cc2c(Cl)cc(Cl)cc2c2cc(ccc12)C(F)(F)F
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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
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InChIKey
FOHHNHSLJDZUGQ-UHFFFAOYSA-N
CAS
69756-53-2
Physicochemical Property
logP
8.6443
Rotatable Bonds
10
Heavy Atom Count
33
Polar Areas
23.47
Hydrogen Bond Donor Count
1
Hydrogen Bond Acceptor Count
2
Complexity
33

"RO5" indicates the cutoff set by lipinski's rule of five:

(1) Molecular weight less than 500 Dalton;

(2) xlogp less than 5;

(3) No more than 5 hbonddonor (Hydrogen Bond Donor Count);

(4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count);

(5) No more than 10 rotbonds (Rotatable Bond Count).

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PubChem ID
CID: 37393
SID: 14859927
ChEMBL ID
CHEMBL1107
DrugBank ID
DB01218
Map of Molecular Bioactivity Related to the Compound
Map of Molecular Bioactivity Related to the Compound

Compound
Cell Line
Protein

Bioactivity Value:

<= 0.1 μM
> 0.1 μM and <= 10 μM
> 10 μM
Imprecise Activity
Table of Molecular Bioactivities Related to the Compound
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2
Cell-based Assay
Cell Line ID Cell Line Name Cell Line Organism
CL000011 CHO Cricetulus griseus (Chinese hamster)  2
1
IC50 = 196 nM
   TI
   LI
   LO
   TS
2
IC50 = 199.53 nM
   TI
   LI
   LO
   TS
CL000083 MCF-7 Homo sapiens (Human)  1
1
IC50 = 199.53 nM
   TI
   LI
   LO
   TS
Biochemical Assays
1 IC50 = 40 nM
2 IC50 = 156 nM
3 IC50 = 194.98 nM
4 IC50 = 199.53 nM
Clinical Information about the Compound
Drug 1 ( Halofantrine )
Drug Name Halofantrine
Company GlaxoSmithKline
Indication
Malaria
Approved