KEGG   DRUG: Rofecoxib
Entry
D00568                      Drug                                   
Name
Rofecoxib (JAN/USAN/INN);
Vioxx (TN)
Formula
C17H14O4S
Exact mass
314.0613
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: C07590
ATC code: M01AH02
Efficacy
Analgesic, Anti-inflammatory, COX-2 inhibitor
Target
PTGS2 (COX2) [HSA:5743] [KO:K11987]
  Pathway
hsa00590  Arachidonic acid metabolism
Interaction
Structure map
map07112  1,2-Diphenyl substitution family
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
     M01AH02 Rofecoxib
      D00568  Rofecoxib (JAN/USAN/INN)
Drug groups [BR:br08330]
 Anti-inflammatory
  DG01504  Nonsteroidal anti-inflammatory drug (NSAID)
   DG01922  Selective COX2 inhibitor
    DG01907  Anti-inflammatory drug, coxibs
     D00568  Rofecoxib
Target-based classification of drugs [BR:br08310]
 Enzymes
  Oxidoreductases (EC1)
   Prostaglandin synthase
    PTGS2 (COX2)
     D00568  Rofecoxib (JAN/USAN/INN)
New drug approvals in the USA [br08319.html]
 New molecular entities and new therapeutic biological products
  D00568
New drug approvals in the USA, Europe and Japan [br08328.html]
 Approval dates by FDA, EMA and PMDA
  D00568
Other DBs
CAS: 162011-90-7
PubChem: 7847634
ChEBI: 8887
PDB-CCD: RCX[PDBj]
LigandBox: D00568
NIKKAJI: J1.041.252H
LinkDB
KCF data

ATOM        22
            1   O7x O    29.8795  -19.6235
            2   C1x C    29.0381  -18.5016
            3   C2y C    27.7293  -18.9223
            4   C2y C    27.7293  -20.3247
            5   C7x C    29.0381  -20.7454
            6   O6a O    29.5056  -22.0543
            7   C8x C    24.0831  -21.0259
            8   C8x C    24.0831  -22.4282
            9   C8x C    25.2985  -23.1294
            10  C8x C    26.5138  -22.4282
            11  C8y C    26.5138  -21.0259
            12  C8x C    25.2985  -20.3247
            13  C8y C    24.0831  -16.8187
            14  C8x C    24.0831  -18.2211
            15  C8x C    25.2985  -18.9223
            16  C8y C    26.5138  -18.2211
            17  C8x C    26.5138  -16.8187
            18  C8x C    25.2985  -16.1176
            19  S4a S    22.8677  -16.1176
            20  O3c O    23.5688  -14.9022
            21  O3c O    22.1665  -17.3329
            22  C1a C    21.6523  -15.4164
BOND        24
            1     1   2 1
            2     2   3 1
            3     3   4 2
            4     4   5 1
            5     1   5 1
            6     5   6 2
            7     7   8 2
            8     8   9 1
            9     9  10 2
            10   10  11 1
            11   11  12 2
            12    7  12 1
            13   11   4 1
            14   13  14 2
            15   14  15 1
            16   15  16 2
            17   16  17 1
            18   17  18 2
            19   13  18 1
            20   16   3 1
            21   13  19 1
            22   19  20 2
            23   19  21 2
            24   19  22 1

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