KEGG   DRUG: Oxyphenbutazone hydrate
Entry
D05319                      Drug                                   

Name
Oxyphenbutazone hydrate;
Tandearil (TN)
Formula
C19H20N2O3. H2O
Exact mass
342.158
Mol weight
342.389
Structure
Simcomp
Class
Anti-inflammatory
 DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
  DG01949  Anti-inflammatory drug, phenylbutazones
Remark
ATC code: M01AA03 M02AA04 S01BC02
Chemical structure group: DG00746
Efficacy
Analgesic, Anti-inflammatory, Antipyretic, Antirheumatic, COX inhibitor
Comment
NSAIDs
Pyrazolone derivative, phenylbutazone type
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
    M01AA Butylpyrazolidines
     M01AA03 Oxyphenbutazone
      D05319  Oxyphenbutazone hydrate
  M02 TOPICAL PRODUCTS FOR JOINT AND MUSCULAR PAIN
   M02A TOPICAL PRODUCTS FOR JOINT AND MUSCULAR PAIN
    M02AA Antiinflammatory preparations, non-steroids for topical use
     M02AA04 Oxyphenbutazone
      D05319  Oxyphenbutazone hydrate
 S SENSORY ORGANS
  S01 OPHTHALMOLOGICALS
   S01B ANTIINFLAMMATORY AGENTS
    S01BC Antiinflammatory agents, non-steroids
     S01BC02 Oxyphenbutazone
      D05319  Oxyphenbutazone hydrate
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Prostaglandin synthase
    PTGS1 (COX1)
     D05319  Oxyphenbutazone hydrate
    PTGS2 (COX2)
     D05319  Oxyphenbutazone hydrate
Other DBs
CAS: 7081-38-1
PubChem: 47207014
ChEBI: 76259
ChEMBL: CHEMBL3989676
DrugBank: DB03585
LigandBox: D05319
LinkDB
KCF data

ATOM        25
            1   C1y C    33.5111  -17.1748
            2   C1b C    34.9131  -17.1748
            3   C5x C    32.6698  -16.0531
            4   N1y N    31.3614  -16.4738
            5   N1y N    31.3614  -17.8758
            6   C5x C    32.6698  -18.2964
            7   O5x O    33.1373  -19.6050
            8   O5x O    33.1373  -14.7445
            9   C8y C    27.7161  -14.3706
            10  C8x C    27.7161  -15.7728
            11  C8x C    28.9311  -16.4738
            12  C8y C    30.1462  -15.7728
            13  C8x C    30.1462  -14.3706
            14  C8x C    28.9311  -13.6696
            15  C8x C    27.7161  -18.5768
            16  C8x C    27.7161  -19.9789
            17  C8x C    28.9311  -20.6799
            18  C8x C    30.1462  -19.9789
            19  C8y C    30.1462  -18.5768
            20  C8x C    28.9311  -17.8758
            21  C1b C    35.6142  -15.9606
            22  C1b C    37.0162  -15.9606
            23  C1a C    37.7177  -14.7457
            24  O1a O    26.4859  -13.6605
            25  O0  O    40.2500  -18.7600
BOND        26
            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    9  24 1

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