| Entry |
|
|---|
| Name |
Rofecoxib (JAN/USAN/INN);
Vioxx (TN)
|
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| Formula |
C17H14O4S
|
|---|
| Exact mass |
314.0613
|
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| Mol weight |
314.3557
|
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| Structure |
     |
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| Activity |
Anti-inflammatory;
Analgesic [cyclooxygenase-2 (COX-2) inhibitor]
|
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| Remark |
|
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| Comment |
Pain killer for arthritis
|
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| Target |
cyclooxygenase-2 (COX-2) inhibitor [HSA: 5743] [KO: K11987] |
|---|
| Pathway |
|
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| Interaction |
|
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| Structure map |
| 1,2-Diphenyl substitution family | | Cyclooxygenase inhibitors |
|
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| 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)
Target-based classification of drugs [BR:br08310]
Enzymes
Oxidoreductases
cyclooxygenase-2 (COX-2) [HSA:5743] [KO:K11987]
Rofecoxib [ATC:M01AH02]
D00568 Rofecoxib (JAN/USAN/INN)
 |
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| Other DBs |
CAS: 162011-90-7 PubChem: DrugBank: LigandBox: NIKKAJI: |
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| 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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