KEGG   DRUG: Proglumetacin
Entry
D08427                      Drug                                   

Name
Proglumetacin (INN);
Bruxel (TN)
Formula
C46H58ClN5O8
Exact mass
843.3974
Mol weight
844.4344
Structure
Simcomp
Class
Anti-inflammatory
 DG01906  Anti-inflammatory drug, acetic acid derivatives
  DG01899  Anti-inflammatory drug, indoleacetic acid derivatives
 DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
  DG01906  Anti-inflammatory drug, acetic acid derivatives
   DG01899  Anti-inflammatory drug, indoleacetic acid derivatives
Remark
ATC code: M01AB14
Chemical structure group: DG00750
Product (DG00750): D01765<JP>
Efficacy
Analgesic, Anti-inflammatory, COX inhibitor
Comment
Indole acetic acid derivative
Target
PTGS1 (COX1) [HSA:5742] [KO:K00509]
PTGS2 (COX2) [HSA:5743] [KO:K11987]
  Pathway
hsa00590  Arachidonic acid metabolism
Interaction
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 M MUSCULO-SKELETAL SYSTEM
  M01 ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS
   M01A ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS, NON-STEROIDS
    M01AB Acetic acid derivatives and related substances
     M01AB14 Proglumetacin
      D08427  Proglumetacin (INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Prostaglandin synthase
    PTGS1 (COX1)
     D08427  Proglumetacin (INN)
    PTGS2 (COX2)
     D08427  Proglumetacin (INN)
Other DBs
CAS: 57132-53-3
PubChem: 96025113
ChEBI: 76263
ChEMBL: CHEMBL2105825
LigandBox: D08427
NIKKAJI: J14.535A
LinkDB
KCF data

ATOM        60
            1   C8y C    14.8400  -17.2900
            2   C8y C    14.8400  -18.7600
            3   C1a C    16.1000  -19.4600
            4   C7a C    17.3600  -17.3600
            5   C1b C    16.1000  -16.5900
            6   C8y C    12.5300  -18.6200
            7   C8y C    12.5300  -17.2900
            8   N4y N    13.6500  -19.3200
            9   C8x C    11.3400  -19.3200
            10  C8x C    11.3400  -16.6600
            11  C8x C    10.2200  -18.6200
            12  C8y C    10.2200  -17.2900
            13  O2a O     9.0300  -16.6600
            14  C1a C     7.9100  -17.3600
            15  O7a O    18.6200  -16.5900
            16  C1b C    19.8800  -17.3600
            17  C1b C    21.0700  -16.5900
            18  N1y N    22.3300  -17.3600
            19  C1x C    22.3300  -18.7600
            20  C1x C    23.5900  -19.5300
            21  N1y N    24.8500  -18.7600
            22  C1x C    24.8500  -17.3600
            23  C1x C    23.5900  -16.5900
            24  C1b C    26.0400  -19.4600
            25  C1b C    27.2300  -18.7600
            26  C1b C    28.4200  -19.4600
            27  O7a O    29.6100  -18.7600
            28  C7a C    30.8000  -19.4600
            29  C1b C    31.9900  -18.7600
            30  C1b C    33.1800  -19.4600
            31  C1c C    34.3700  -18.7600
            32  C5a C    35.5600  -19.4600
            33  N1c N    36.8200  -18.7600
            34  C1b C    38.0100  -19.4600
            35  C1b C    39.2000  -18.7600
            36  O6a O    30.8000  -20.8600
            37  N1b N    34.3700  -17.4300
            38  C5a C    33.1800  -16.7300
            39  C8y C    33.1800  -15.3300
            40  C8x C    34.3700  -14.6300
            41  C8x C    34.3700  -13.3000
            42  C8x C    33.1800  -12.6000
            43  C8x C    31.9900  -13.3000
            44  C8x C    31.9900  -14.6300
            45  O5a O    31.9900  -17.4300
            46  O5a O    35.5600  -20.8600
            47  C1a C    40.3900  -19.4600
            48  C1b C    36.8200  -17.4300
            49  C1b C    38.0100  -16.7300
            50  C1a C    38.0100  -15.3300
            51  O6a O    17.3600  -18.6900
            52  C5a C    13.6500  -20.6500
            53  C8y C    12.5300  -21.2800
            54  C8x C    11.3400  -20.5800
            55  C8x C    10.0800  -21.2800
            56  C8y C    10.0800  -22.6800
            57  C8x C    11.3400  -23.3800
            58  C8x C    12.5300  -22.6800
            59  X   Cl    8.9600  -23.3800
            60  O5a O    14.9800  -21.2800
BOND        64
            1    25  26 1
            2     9  11 2
            3    26  27 1
            4    10  12 2
            5    27  28 1
            6    28  29 1
            7    29  30 1
            8    12  13 1
            9    30  31 1
            10   31  32 1
            11   32  33 1
            12   13  14 1
            13   33  34 1
            14   34  35 1
            15   28  36 2
            16   31  37 1
            17   37  38 1
            18   11  12 1
            19   38  39 1
            20    4   5 1
            21    4  15 1
            22    5   1 1
            23   39  40 2
            24   40  41 1
            25   41  42 2
            26   42  43 1
            27   43  44 2
            28   44  39 1
            29   38  45 2
            30   15  16 1
            31   32  46 2
            32   35  47 1
            33   16  17 1
            34   33  48 1
            35    1   2 2
            36   48  49 1
            37   17  18 1
            38   49  50 1
            39    2   3 1
            40    6   7 2
            41    6   8 1
            42    6   9 1
            43    7   1 1
            44   18  19 1
            45   19  20 1
            46   20  21 1
            47   21  22 1
            48   22  23 1
            49   23  18 1
            50    7  10 1
            51   21  24 1
            52    8   2 1
            53   24  25 1
            54    4  51 2
            55    8  52 1
            56   52  53 1
            57   53  54 2
            58   54  55 1
            59   55  56 2
            60   56  57 1
            61   57  58 2
            62   53  58 1
            63   56  59 1
            64   52  60 2

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