KEGG   DRUG: Amodiaquine
Entry
D02922                      Drug                                   
Name
Amodiaquine (USP/INN)
Formula
C20H22ClN3O
Exact mass
355.1451
Mol weight
355.8612
Structure
Simcomp
Class
Metabolizing enzyme substrate
 DG02918  CYP2C8 substrate
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]
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 P ANTIPARASITIC PRODUCTS, INSECTICIDES AND REPELLENTS
  P01 ANTIPROTOZOALS
   P01B ANTIMALARIALS
    P01BA Aminoquinolines
     P01BA06 Amodiaquine
      D02922  Amodiaquine (USP/INN)
Drug groups [BR:br08330]
 Metabolizing enzyme substrate
  DG02918  CYP2C8 substrate
   DG01017  Amodiaquine
    D02922  Amodiaquine
Antimicrobials [BR:br08307]
 Antiparasitics
  Antmalarials
   Aminoquinoline
    D02922  Amodiaquine (USP/INN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D02922
Drug groups [BR:br08330]
 Metabolizing enzyme substrate
  DG02918  CYP2C8 substrate
   DG01017  Amodiaquine
Other DBs
CAS: 86-42-0
PubChem: 17397079
ChEBI: 2674
PDB-CCD: CQA[PDBj]
LigandBox: D02922
NIKKAJI: J4.258G
KCF data

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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Ontology (4)   
   KEGG BRITE (4)   
Drug (2)   
   KEGG DGROUP (1)   
   LigandBox (1)   
Chemical substance (13)   
   KEGG COMPOUND (1)   
   PubChem (1)   
   ChEBI (1)   
   HMDB (1)   
   HSDB (1)   
   MASSBANK (6)   
   NIKKAJI (1)   
   PDB-CCD (1)   
Gene (1)   
   KEGG ORTHOLOGY (1)   
All databases (20)   

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