KEGG   DRUG: Valdecoxib
Entry
D02709                      Drug                                   
Name
Valdecoxib (USAN/INN);
Bextra (TN)
Formula
C16H14N2O3S
Exact mass
314.0725
Mol weight
314.36
Structure
Simcomp
Class
Anti-inflammatory
 DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
  DG01922  Selective COX2 inhibitor
   DG01907  Anti-inflammatory drug, coxibs
Remark
Same as: C21552
ATC code: M01AH03
Efficacy
Analgesic, Anti-inflammatory, COX-2 inhibitor
Target
PTGS2 (COX2) [HSA:5743] [KO:K11987]
  Pathway
hsa00590  Arachidonic acid metabolism
Interaction
Structure map
map07219  Cyclooxygenase inhibitors
Brite
Anatomical Therapeutic Chemical (ATC) classification [BR:br08303]
 M MUSCULO-SKELETAL SYSTEM
  M01 ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS
   M01A ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS, NON-STEROIDS
    M01AH Coxibs
     M01AH03 Valdecoxib
      D02709  Valdecoxib (USAN/INN)
Drug groups [BR:br08330]
 Anti-inflammatory
  DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
   DG01922  Selective COX2 inhibitor
    DG01907  Anti-inflammatory drug, coxibs
     D02709  Valdecoxib
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Prostaglandin synthase
    PTGS2 (COX2)
     D02709  Valdecoxib (USAN/INN)
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D02709
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D02709
Prodrugs [br08324.html]
 D02709
Other DBs
CAS: 181695-72-7
PubChem: 17396876
ChEBI: 63634 73038
PDB-CCD: COX[PDBj]
LigandBox: D02709
LinkDB
KCF data

ATOM        22
            1   C8y C    27.1857  -14.0870
            2   C8x C    27.1857  -15.4896
            3   C8x C    28.4003  -16.1909
            4   C8y C    29.6151  -15.4896
            5   C8x C    29.6151  -14.0870
            6   C8x C    28.4003  -13.3857
            7   C8y C    30.8484  -16.2019
            8   C8x C    28.4003  -17.5933
            9   C8x C    27.1688  -18.3045
            10  C8x C    27.1690  -19.7071
            11  C8x C    28.3838  -20.4083
            12  C8x C    29.6153  -19.6971
            13  C8y C    29.6151  -18.2945
            14  C8y C    30.8482  -17.5820
            15  N5x N    32.1609  -18.0087
            16  O2x O    32.9723  -16.8923
            17  C8y C    32.1612  -15.7756
            18  C1a C    32.5967  -14.4356
            19  S4a S    25.9935  -13.3857
            20  N1a N    24.8013  -12.6844
            21  O3c O    26.6893  -12.1679
            22  O3c O    25.2976  -14.6034
BOND        24
            1     1   2 2
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     5   6 2
            6     1   6 1
            7     4   7 1
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12   12  13 1
            13    8  13 2
            14   13  14 1
            15   14   7 1
            16   14  15 2
            17   15  16 1
            18   16  17 1
            19    7  17 2
            20   17  18 1
            21    1  19 1
            22   19  20 1
            23   19  21 2
            24   19  22 2

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