KEGG   DRUG: Ibuprofen aluminum
Entry
D04490                      Drug                                   

Name
Ibuprofen aluminum (USAN)
Formula
C26H35AlO5
Exact mass
454.23
Mol weight
454.5346
Structure
Class
Anti-inflammatory
 DG01908  Anti-inflammatory drug, propionic acid derivatives
 DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
  DG01908  Anti-inflammatory drug, propionic acid derivatives
Metabolizing enzyme substrate
 DG01642  CYP2C9 substrate
Remark
ATC code: C01EB16 G02CC01 M01AE01 M02AA13 R02AX02
Chemical structure group: DG00245
Product (DG00245): D00126<JP/US> D01122<JP> D06606<JP/US>
Product (mixture): D11573<US>
Efficacy
Anti-inflammatory, COX inhibitor
Comment
Propionic acid derivative
Target
PTGS1 (COX1) [HSA:5742] [KO:K00509]
PTGS2 (COX2) [HSA:5743] [KO:K11987]
  Pathway
hsa00590  Arachidonic acid metabolism
Metabolism
Enzyme: CYP2C9 [HSA:1559]
Interaction
Structure map
map07048  Antimigraines
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 C CARDIOVASCULAR SYSTEM
  C01 CARDIAC THERAPY
   C01E OTHER CARDIAC PREPARATIONS
    C01EB Other cardiac preparations
     C01EB16 Ibuprofen
      D04490  Ibuprofen aluminum (USAN)
 G GENITO URINARY SYSTEM AND SEX HORMONES
  G02 OTHER GYNECOLOGICALS
   G02C OTHER GYNECOLOGICALS
    G02CC Antiinflammatory products for vaginal administration
     G02CC01 Ibuprofen
      D04490  Ibuprofen aluminum (USAN)
 M MUSCULO-SKELETAL SYSTEM
  M01 ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS
   M01A ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS, NON-STEROIDS
    M01AE Propionic acid derivatives
     M01AE01 Ibuprofen
      D04490  Ibuprofen aluminum (USAN)
  M02 TOPICAL PRODUCTS FOR JOINT AND MUSCULAR PAIN
   M02A TOPICAL PRODUCTS FOR JOINT AND MUSCULAR PAIN
    M02AA Antiinflammatory preparations, non-steroids for topical use
     M02AA13 Ibuprofen
      D04490  Ibuprofen aluminum (USAN)
 R RESPIRATORY SYSTEM
  R02 THROAT PREPARATIONS
   R02A THROAT PREPARATIONS
    R02AX Other throat preparetions
     R02AX02 Ibuprofen
      D04490  Ibuprofen aluminum (USAN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Prostaglandin synthase
    PTGS1 (COX1)
     D04490  Ibuprofen aluminum (USAN)
    PTGS2 (COX2)
     D04490  Ibuprofen aluminum (USAN)
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D04490
Other DBs
CAS: 61054-06-6
PubChem: 47206338
DrugBank: DB01050
NIKKAJI: J14.679J
LinkDB
KCF data

ATOM        32
            1   O7a O    27.5800   -8.1200
            2   C7a C    26.3900   -8.8200
            3   C1c C    25.2000   -8.1200
            4   O6a O    26.3900  -10.2200
            5   C8y C    24.0100   -8.8200
            6   C8x C    22.7500   -8.1200
            7   C8x C    21.5600   -8.8200
            8   C8y C    21.5600  -10.2200
            9   C8x C    22.7500  -10.9200
            10  C8x C    24.0100  -10.2200
            11  C1b C    20.3700  -10.9200
            12  C1c C    19.1100  -10.2200
            13  C1a C    17.9200  -10.9200
            14  C1a C    19.1100   -8.8200
            15  C1a C    25.2000   -6.7200
            16  Z   Al   28.7981   -8.8101
            17  O7a O    30.2400   -8.1900
            18  C7a C    31.4300   -8.8900
            19  C1c C    32.6200   -8.1900
            20  O6a O    31.4300  -10.2900
            21  C8y C    33.8100   -8.8900
            22  C8x C    35.0700   -8.1900
            23  C8x C    36.2600   -8.8900
            24  C8y C    36.2600  -10.2900
            25  C8x C    35.0700  -10.9900
            26  C8x C    33.8100  -10.2900
            27  C1b C    37.4500  -10.9900
            28  C1c C    38.7100  -10.2900
            29  C1a C    39.9000  -10.9900
            30  C1a C    38.7100   -8.8900
            31  C1a C    32.6200   -6.7900
            32  O1a O    28.7912  -10.2191
BOND        33
            1     2   4 2
            2     3   5 1
            3     5   6 2
            4     6   7 1
            5     7   8 2
            6     8   9 1
            7     9  10 2
            8    10   5 1
            9     8  11 1
            10    1   2 1
            11   11  12 1
            12   12  13 1
            13    2   3 1
            14   12  14 1
            15    3  15 1
            16    1  16 1
            17   18  20 2
            18   19  21 1
            19   21  22 2
            20   22  23 1
            21   23  24 2
            22   24  25 1
            23   25  26 2
            24   26  21 1
            25   24  27 1
            26   17  18 1
            27   27  28 1
            28   28  29 1
            29   18  19 1
            30   28  30 1
            31   19  31 1
            32   16  17 1
            33   16  32 1

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