KEGG   DRUG: Phenylbutazone calcium
Entry
D08363                      Drug                                   

Name
Phenylbutazone calcium;
Peralgin (TN)
Formula
(C19H19N2O2)2. Ca
Exact mass
654.2519
Mol weight
654.8107
Structure
Class
Anti-inflammatory
 DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
  DG01949  Anti-inflammatory drug, phenylbutazones
Metabolizing enzyme inhibitor
 DG01643  CYP2C9 inhibitor
Remark
ATC code: M01AA01 M02AA01
Chemical structure group: DG00745
Efficacy
Analgesic, Anti-inflammatory, Antipyretic, Antirheumatic, COX inhibitor
Comment
Pyrazolon derivative
Target
PTGS1 (COX1) [HSA:5742] [KO:K00509]
PTGS2 (COX2) [HSA:5743] [KO:K11987]
  Pathway
hsa00590  Arachidonic acid metabolism
Interaction
CYP inhibition: CYP2C9 [HSA:1559]
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 M MUSCULO-SKELETAL SYSTEM
  M01 ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS
   M01A ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS, NON-STEROIDS
    M01AA Butylpyrazolidines
     M01AA01 Phenylbutazone
      D08363  Phenylbutazone calcium
  M02 TOPICAL PRODUCTS FOR JOINT AND MUSCULAR PAIN
   M02A TOPICAL PRODUCTS FOR JOINT AND MUSCULAR PAIN
    M02AA Antiinflammatory preparations, non-steroids for topical use
     M02AA01 Phenylbutazone
      D08363  Phenylbutazone calcium
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Prostaglandin synthase
    PTGS1 (COX1)
     D08363  Phenylbutazone calcium
    PTGS2 (COX2)
     D08363  Phenylbutazone calcium
Drug metabolizing enzymes and transporters [br08309.html]
 Drug metabolizing enzymes
  D08363
Other DBs
CAS: 70145-60-7
PubChem: 96025049
LinkDB
KCF data

ATOM        47
            1   C1y C    20.7900  -17.9200 #-
            2   C1b C    22.1900  -17.9200
            3   C5x C    19.9500  -16.8000
            4   N1y N    18.6200  -17.2200
            5   N1y N    18.6200  -18.6900
            6   C5x C    19.9500  -19.1100
            7   O5x O    20.4400  -20.3700
            8   O5x O    20.4400  -15.5400
            9   C8x C    14.9800  -15.1200
            10  C8x C    14.9800  -16.5200
            11  C8x C    16.1700  -17.2200
            12  C8y C    17.4300  -16.5200
            13  C8x C    17.4300  -15.1200
            14  C8x C    16.1700  -14.4200
            15  C8x C    14.9800  -19.3900
            16  C8x C    14.9800  -20.7900
            17  C8x C    16.1700  -21.4900
            18  C8x C    17.4300  -20.7900
            19  C8y C    17.4300  -19.3900
            20  C8x C    16.1700  -18.6900
            21  C1b C    22.8900  -16.7300
            22  C1b C    24.2900  -16.7300
            23  C1a C    24.9900  -15.5400
            24  Z   Ca   29.9600  -17.5700 #2+
            25  C1y C    20.7900  -17.9200 #-
            26  C1b C    22.1900  -17.9200
            27  C1b C    22.8900  -16.7300
            28  C1b C    24.2900  -16.7300
            29  C1a C    24.9900  -15.5400
            30  C5x C    19.9500  -16.8000
            31  N1y N    18.6200  -17.2200
            32  N1y N    18.6200  -18.6900
            33  C5x C    19.9500  -19.1100
            34  O5x O    20.4400  -20.3700
            35  C8y C    17.4300  -19.3900
            36  C8x C    17.4300  -20.7900
            37  C8x C    16.1700  -21.4900
            38  C8x C    14.9800  -20.7900
            39  C8x C    14.9800  -19.3900
            40  C8x C    16.1700  -18.6900
            41  C8y C    17.4300  -16.5200
            42  C8x C    16.1700  -17.2200
            43  C8x C    14.9800  -16.5200
            44  C8x C    14.9800  -15.1200
            45  C8x C    16.1700  -14.4200
            46  C8x C    17.4300  -15.1200
            47  O5x O    20.4400  -15.5400
BOND        50
            1     1   2 1
            2     1   3 1
            3     3   4 1
            4     4   5 1
            5     5   6 1
            6     1   6 1
            7     6   7 2
            8     3   8 2
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13   13  14 2
            14    9  14 1
            15   12   4 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   18  19 1
            20   19  20 2
            21   15  20 1
            22   19   5 1
            23    2  21 1
            24   21  22 1
            25   22  23 1
            26   25  26 1
            27   25  30 1
            28   30  31 1
            29   31  32 1
            30   32  33 1
            31   25  33 1
            32   33  34 2
            33   30  47 2
            34   44  43 2
            35   43  42 1
            36   42  41 2
            37   41  46 1
            38   46  45 2
            39   44  45 1
            40   41  31 1
            41   39  38 2
            42   38  37 1
            43   37  36 2
            44   36  35 1
            45   35  40 2
            46   39  40 1
            47   35  32 1
            48   26  27 1
            49   27  28 1
            50   28  29 1
BRACKET     1    12.9500  -22.1200   12.9500  -13.3000
            1    27.2300  -13.3000   27.2300  -22.1200
            1  2
 ORIGINAL  1    1   2  21  22  23   3   4   5   6   7  19  18  17  16  15  20
            1   12  11  10   9  14  13   8
 REPEAT    1   25  26  27  28  29  30  31  32  33  34  35  36  37  38  39  40
            1   41  42  43  44  45  46  47

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