KEGG   DRUG: Halofantrine
Entry
D08033                      Drug                                   
Name
Halofantrine (INN)
Formula
C26H30Cl2F3NO
Exact mass
499.1657
Mol weight
500.4237
Structure
Simcomp
Class
Metabolizing enzyme inhibitor
 DG01645  CYP2D6 inhibitor
Remark
Same as: C07634
ATC code: P01BX01
Chemical structure group: DG01021
Efficacy
Antimalarial
Interaction
CYP inhibition: CYP2D6 [HSA:1565]
Structure map
map07025  Quinolines
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 P ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
  P01 ANTIPROTOZOALS
   P01B ANTIMALARIALS
    P01BX Other antimalarials
     P01BX01 Halofantrine
      D08033  Halofantrine (INN)
Drug groups [BR:br08330]
 Metabolizing enzyme inhibitor
  DG01645  CYP2D6 inhibitor
   DG01021  Halofantrine
    D08033  Halofantrine
Antimicrobials [BR:br08307]
 Antiparasitics
  Antmalarials
   Other antimalarials
    D08033  Halofantrine (INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D08033
Drug groups [BR:br08330]
 Metabolizing enzyme inhibitor
  DG01645  CYP2D6 inhibitor
   DG01021  Halofantrine
Other DBs
CAS: 69756-53-2
PubChem: 96024726
ChEBI: 5612
LigandBox: D08033
NIKKAJI: J18.879D
LinkDB
KCF data

ATOM        33
            1   C8y C    12.0153  -17.1933
            2   C8x C    12.0153  -18.5914
            3   C8y C    13.2036  -19.2904
            4   C8y C    14.4619  -18.5914
            5   C8y C    14.4619  -17.1933
            6   C8x C    13.2036  -16.4943
            7   C8x C    15.6502  -19.2904
            8   C8y C    16.9084  -18.5914
            9   C8y C    16.9084  -17.1933
            10  C8y C    15.6502  -16.4943
            11  C8x C    18.1667  -16.4943
            12  C8x C    18.1667  -15.0963
            13  C8y C    16.9084  -14.3973
            14  C8x C    15.6502  -15.0963
            15  X   Cl   10.8270  -16.4943
            16  X   Cl   13.2036  -20.6884
            17  C1d C    16.9084  -12.9992
            18  X   F    16.9084  -11.6012
            19  X   F    15.4405  -12.9992
            20  X   F    18.3065  -12.9992
            21  C1c C    18.0968  -19.2904
            22  C1b C    19.2851  -18.5914
            23  O1a O    18.0968  -20.6884
            24  C1b C    20.4734  -19.2904
            25  N1c N    21.6617  -18.5914
            26  C1b C    22.8501  -19.2904
            27  C1b C    21.6617  -17.1933
            28  C1b C    24.0384  -18.5914
            29  C1b C    25.2267  -19.2904
            30  C1a C    26.4150  -18.5914
            31  C1b C    22.8501  -16.4943
            32  C1b C    22.8501  -15.0963
            33  C1a C    24.0384  -14.3973
BOND        35
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     7   8 2
            9     8   9 1
            10    9  10 2
            11    5  10 1
            12    9  11 1
            13   11  12 2
            14   12  13 1
            15   13  14 2
            16   10  14 1
            17    1  15 1
            18    3  16 1
            19   13  17 1
            20   17  18 1
            21   17  19 1
            22   17  20 1
            23    8  21 1
            24   21  22 1
            25   21  23 1
            26   22  24 1
            27   24  25 1
            28   25  26 1
            29   25  27 1
            30   26  28 1
            31   28  29 1
            32   29  30 1
            33   27  31 1
            34   31  32 1
            35   32  33 1

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KEGG   DRUG: Halofantrine hydrochloride
Entry
D02485                      Drug                                   
Name
Halofantrine hydrochloride (USAN);
Halfan (TN)
Formula
C26H30Cl2F3NO. HCl
Exact mass
535.1423
Mol weight
536.8847
Structure
Simcomp
Class
Metabolizing enzyme inhibitor
 DG01645  CYP2D6 inhibitor
Remark
ATC code: P01BX01
Chemical structure group: DG01021
Efficacy
Antimalarial
Interaction
CYP inhibition: CYP2D6 [HSA:1565]
Structure map
map07025  Quinolines
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 P ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
  P01 ANTIPROTOZOALS
   P01B ANTIMALARIALS
    P01BX Other antimalarials
     P01BX01 Halofantrine
      D02485  Halofantrine hydrochloride (USAN)
Drug groups [BR:br08330]
 Metabolizing enzyme inhibitor
  DG01645  CYP2D6 inhibitor
   DG01021  Halofantrine
    D02485  Halofantrine hydrochloride
Antimicrobials [BR:br08307]
 Antiparasitics
  Antmalarials
   Other antimalarials
    D02485  Halofantrine hydrochloride (USAN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D02485
Drug groups [BR:br08330]
 Metabolizing enzyme inhibitor
  DG01645  CYP2D6 inhibitor
   DG01021  Halofantrine
Other DBs
CAS: 36167-63-2
PubChem: 17396664
LigandBox: D02485
NIKKAJI: J321.691H
LinkDB
KCF data

ATOM        34
            1   X   Cl   41.0900  -12.8100
            2   C8y C    24.3600  -13.9300
            3   C8x C    24.3600  -15.3300
            4   C8y C    25.5724  -16.0300
            5   C8y C    26.7849  -15.3300
            6   C8y C    26.7849  -13.9300
            7   C8x C    25.5724  -13.2300
            8   C8x C    27.9973  -16.0300
            9   C8y C    29.2097  -15.3300
            10  C8y C    29.2097  -13.9300
            11  C8y C    27.9973  -13.2300
            12  C8x C    30.4222  -13.2300
            13  C8x C    30.4222  -11.8300
            14  C8y C    29.2097  -11.1300
            15  C8x C    27.9973  -11.8300
            16  X   Cl   23.1476  -13.2300
            17  X   Cl   25.5724  -17.4298
            18  C1d C    29.2097   -9.7301
            19  X   F    29.2097   -8.3301
            20  X   F    27.7900   -9.7301
            21  X   F    30.5900   -9.7301
            22  C1c C    30.4073  -16.0215
            23  C1b C    31.5956  -15.3355
            24  O1a O    30.4074  -17.4297
            25  C1b C    32.7864  -16.0231
            26  N1c N    33.9760  -15.3363
            27  C1b C    35.1661  -16.0235
            28  C1b C    33.9762  -13.9302
            29  C1b C    36.3562  -15.3365
            30  C1b C    37.5461  -16.0237
            31  C1a C    38.7362  -15.3365
            32  C1b C    35.1690  -13.2415
            33  C1b C    35.1693  -11.8303
            34  C1a C    36.3598  -11.1429
BOND        35
            1     2   3 2
            2     3   4 1
            3     4   5 2
            4     5   6 1
            5     6   7 2
            6     2   7 1
            7     5   8 1
            8     8   9 2
            9     9  10 1
            10   10  11 2
            11    6  11 1
            12   10  12 1
            13   12  13 2
            14   13  14 1
            15   14  15 2
            16   11  15 1
            17    2  16 1
            18    4  17 1
            19   14  18 1
            20   18  19 1
            21   18  20 1
            22   18  21 1
            23    9  22 1
            24   22  23 1
            25   22  24 1
            26   23  25 1
            27   25  26 1
            28   26  27 1
            29   26  28 1
            30   27  29 1
            31   29  30 1
            32   30  31 1
            33   28  32 1
            34   32  33 1
            35   33  34 1

» Japanese version   » Back

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