KEGG   DRUG: Parecoxib
Entry
D03716                      Drug                                   

Name
Parecoxib (USAN/INN)
Formula
C19H18N2O4S
Exact mass
370.0987
Mol weight
370.4222
Structure
Simcomp
Class
Anti-inflammatory
 DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
  DG01922  Selective COX2 inhibitor
   DG01907  Anti-inflammatory drug, coxibs
 DG01922  Selective COX2 inhibitor
  DG01907  Anti-inflammatory drug, coxibs
Remark
ATC code: M01AH04
Chemical structure group: DG00759
Efficacy
Analgesic, Anti-inflammatory, COX-2 inhibitor
Comment
Active form of prodrug: Valdecoxib [DR:D02709]
Target
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
    M01AH Coxibs
     M01AH04 Parecoxib
      D03716  Parecoxib (USAN/INN)
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Prostaglandin synthase
    PTGS2 (COX2)
     D03716  Parecoxib (USAN/INN)
Prodrugs [br08324.html]
 D03716
Prodrugs [br08324.html]
 DG00759
Other DBs
CAS: 198470-84-7
PubChem: 17397807
ChEMBL: CHEMBL1206690
PDB-CCD: PXB[PDBj]
LigandBox: D03716
LinkDB
KCF data

ATOM        26
            1   C8y C    36.2600  -19.7400
            2   C8y C    36.2600  -21.1400
            3   N5x N    37.5900  -21.5600
            4   O2x O    38.4300  -20.4400
            5   C8y C    37.5900  -19.3200
            6   C8y C    35.1400  -18.9000
            7   C8y C    32.6900  -17.5000
            8   C8x C    32.6900  -18.9000
            9   C8x C    33.8800  -19.6000
            10  C8x C    35.1400  -17.5000
            11  C8x C    33.8800  -16.8000
            12  S4a S    31.5000  -16.8000
            13  N1b N    30.2400  -16.1000
            14  O3c O    32.2000  -15.6100
            15  O3c O    30.8000  -17.9900
            16  C5a C    29.0500  -16.8000
            17  C1b C    27.8600  -16.1000
            18  C1a C    26.6700  -16.8000
            19  O5a O    29.0500  -18.2000
            20  C8y C    35.1400  -21.9800
            21  C8x C    32.6900  -21.9800
            22  C8x C    32.6900  -23.3800
            23  C8x C    33.8800  -24.0800
            24  C8x C    35.1400  -23.3800
            25  C8x C    33.8800  -21.2800
            26  C1a C    38.0180  -17.9870
BOND        28
            1     1   2 1
            2     2   3 2
            3     3   4 1
            4     4   5 1
            5     1   5 2
            6     1   6 1
            7     7   8 2
            8     8   9 1
            9     9   6 2
            10    6  10 1
            11   10  11 2
            12    7  11 1
            13    7  12 1
            14   12  13 1
            15   12  14 2
            16   12  15 2
            17   13  16 1
            18   16  17 1
            19   17  18 1
            20   16  19 2
            21    2  20 1
            22   21  22 2
            23   22  23 1
            24   23  24 2
            25   24  20 1
            26   20  25 2
            27   21  25 1
            28    5  26 1

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