KEGG   DRUG: AmodiaquineHelp
Entry
D02922                      Drug                                   

Name
Amodiaquine (USAN/INN)
Formula
C20H22ClN3O
Exact mass
355.1451
Mol weight
355.8612
Structure
Mol fileKCF fileDB search
Simcomp SIMCOMP
Remark
Same as: C07626
ATC code: P01BA06
Chemical structure group: DG01017
Efficacy
Antimalarial
Comment
Aminoquinoline derivative
Target
histamine N-methyltransferase (HNMT) [KO:K00546]
  Pathway
ko00340  Histidine metabolism
Metabolism
Enzyme: CYP2C8 [HSA:1558]
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 P ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
  P01 ANTIPROTOZOALS
   P01B ANTIMALARIALS
    P01BA Aminoquinolines
     P01BA06 Amodiaquine
      D02922  Amodiaquine (USAN/INN)
BRITE hierarchy
Other DBs
CAS: 86-42-0
PubChem: 17397079
ChEBI: 2674
ChEMBL: CHEMBL682
DrugBank: DB00613
PDB-CCD: CQA[PDBj]
LigandBox: D02922
NIKKAJI: J4.258G
LinkDB All DBs
KCF data Show

ATOM        25
            1   C8y C    18.4219  -17.2995
            2   C8y C    19.6826  -16.5991
            3   C8y C    17.2312  -16.5991
            4   C8x C    18.4219  -18.7003
            5   N1b N    20.8733  -17.2995
            6   C8x C    19.6826  -15.1983
            7   C8x C    16.0406  -17.2995
            8   N5x N    17.2312  -15.1983
            9   C8x C    17.2312  -19.4007
            10  C8y C    22.0640  -16.5991
            11  C8x C    18.4219  -14.4979
            12  C8y C    16.0406  -18.7003
            13  C8x C    23.2546  -17.2995
            14  C8x C    22.0640  -15.1983
            15  X   Cl   14.7799  -19.4007
            16  C8y C    24.5154  -16.5991
            17  C8x C    23.2546  -14.4979
            18  C1b C    25.7060  -17.2995
            19  C8y C    24.5154  -15.1983
            20  N1c N    26.8967  -16.5991
            21  O1a O    25.7060  -14.4979
            22  C1b C    28.1574  -17.2995
            23  C1b C    26.8967  -15.1983
            24  C1a C    29.3481  -16.5991
            25  C1a C    28.0874  -14.4979
BOND        27
            1     1   2 1
            2     1   3 2
            3     1   4 1
            4     2   5 1
            5     2   6 2
            6     3   7 1
            7     3   8 1
            8     4   9 2
            9     5  10 1
            10    6  11 1
            11    7  12 2
            12   10  13 1
            13   10  14 2
            14   12  15 1
            15   13  16 2
            16   14  17 1
            17   16  18 1
            18   16  19 1
            19   18  20 1
            20   19  21 1
            21   20  22 1
            22   20  23 1
            23   22  24 1
            24   23  25 1
            25    8  11 2
            26    9  12 1
            27   17  19 2

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